2-chloro-N-[3-(naphthalen-1-ylmethyl)-2,3-dihydro-1,3-thiazol-2-ylidene]acetamide , CAS No.847781-98-0

CAS: 847781-98-0 Cat. No.: C668881 Molecular Weight: 316.8 EC Number: 981-562-2 PubChem CID: 4961625

Synonyms

2-chloro-N-[3-(naphthalen-1-ylmethyl)-2,3-dihydro-1,3-thiazol-2-ylidene]acetamide | MLS000771958 | 2-chloro-N-[3-(naphthalen-1-ylmethyl)-1,3-thiazol-2-ylidene]acetamide | SMR000376574 | 2-Chloro-n-(3-[(naphthalen-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yli

Storage

Room temperature

Specifications

Synonyms

2-chloro-N-[3-(naphthalen-1-ylmethyl)-2, 3-dihydro-1, 3-thiazol-2-ylidene]acetamide | MLS000771958 | 2-chloro-N-[3-(naphthalen-1-ylmethyl)-1, 3-thiazol-2-ylidene]acetamide | SMR000376574 | 2-Chloro-n-(3-[(naphthalen-1-yl)methyl]-2, 3-dihydro-1, 3-thiazol-2-yli

Storage

Room temperature

Product Properties

• ALogP: 3.9

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC=C2CN3C=CSC3=NC(=O)CCl
• IUPAC Name: 2-chloro-N-[3-(naphthalen-1-ylmethyl)-1,3-thiazol-2-ylidene]acetamide
• InChIKey: UWMDLXSQGLERIU-UHFFFAOYSA-N
• INCHI: 1S/C16H13ClN2OS/c17-10-15(20)18-16-19(8-9-21-16)11-13-6-3-5-12-4-1-2-7-14(12)13/h1-9H,10-11H2
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC=C2CN3C=CSC3=NC(=O)CCl
• PubChem CID: 4961625
• Molecular Weight: 316.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Thiazoles Heteroaromatic compounds N-acylimines Isothioureas Carboxylic acids and derivatives Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Azole - Thiazole - Heteroaromatic compound - Isothiourea - N-acylimine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl chloride - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Associated Targets(Human)

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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HepG2 (196354 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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GMNN Tbio Geminin (128009 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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microRNA 21 (64692 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

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PAX8 Tchem Paired box protein Pax-8 (1910 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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FTL Ferritin light chain (43324 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 316.800 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 316.044 Da
• Monoisotopic Mass: 316.044 Da
• Topological Polar Surface Area: 58.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 452.000
• 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