(4Z)-4-[[4-(dimethylamino)anilino]methylidene]-2-phenyl-1,3-oxazol-5-one , CAS No.5662-80-6

CAS: 5662-80-6 Cat. No.: Z668341 Peso molecular: 307.3 PubChem CID: 627902

Synonyms

MLS000077184 | STK869916 | SMR000009577 | 4-[1-(4-Dimethylamino-phenylamino)-meth-(Z)-ylidene]-2-phenyl-4H-oxazol-5-one | regid851303 | ChemDiv3_001183 | BDBM32010 | cid_5378674 | DTXSID40416580 | CNHBWBPUKXKDEI-VBKFSLOCSA-N | HMS1476F17 | HMS2308A09 | (4

Storage

Room temperature

Specifications

Sinónimos

MLS000077184 | STK869916 | SMR000009577 | 4-[1-(4-Dimethylamino-phenylamino)-meth-(Z)-ylidene]-2-phenyl-4H-oxazol-5-one | regid851303 | ChemDiv3_001183 | BDBM32010 | cid_5378674 | DTXSID40416580 | CNHBWBPUKXKDEI-VBKFSLOCSA-N | HMS1476F17 | HMS2308A09 | (4

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 3.7

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=CC=C(C=C1)N=CC2=C(OC(=N2)C3=CC=CC=C3)O
• IUPAC Name: 4-[[4-(dimethylamino)phenyl]iminomethyl]-2-phenyl-1,3-oxazol-5-ol
• InChIKey: FPBAVBNDEYMNGH-UHFFFAOYSA-N
• INCHI: 1S/C18H17N3O2/c1-21(2)15-10-8-14(9-11-15)19-12-16-18(22)23-17(20-16)13-6-4-3-5-7-13/h3-12,22H,1-2H3
• Isómeros SMILES: CN(C)C1=CC=C(C=C1)N=CC2=C(OC(=N2)C3=CC=CC=C3)O
• PubChem CID: 627902
• Peso molecular: 307.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines 2,4,5-trisubstituted oxazoles Heteroaromatic compounds Shiff bases Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2,4,5-trisubstituted 1,3-oxazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary amine - Shiff base - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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HBB Tbio Hemoglobin beta chain (329 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)

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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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YWHAG Tchem 14-3-3 protein gamma (58 Activities)

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)

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TNNC1 Tclin Troponin, cardiac muscle (276 Activities)

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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)

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CRHR2 Tchem Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein (4148 Activities)

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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

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Objetivos asociados (no humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

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Plasmodium falciparum (966862 Activities)

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glf UDP-galactopyranose mutase (153 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)

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mex-5 Zinc finger protein mex-5 (1676 Activities)

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mazF mRNA interferase MazF (968 Activities)

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clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

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vpr Aberrant vpr protein (14595 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 307.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 307.132 Da
• Monoisotopic Mass: 307.132 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1