WAY-297674 - ≥98% , CAS No.313985-59-0

CAS: 313985-59-0 Cat. No.: W418525 Summenformel: C₁₈H₁₁N₃O₄S Molekulargewicht: 365.36264 PubChem CID: 1111920

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

CK2 inhibitors

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

4.248

HBD-Zahl

1

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

488191717

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191717

Kanonisches Lächeln

C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC4=C(C=CC(=C4)[N+](=O)[O-])OC3=O

IUPAC Name

3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one

InChIKey

RHEDGOOZFWLFQK-UHFFFAOYSA-N

INCHI

1S/C18H11N3O4S/c22-17-14(9-11-8-13(21(23)24)6-7-16(11)25-17)15-10-26-18(20-15)19-12-4-2-1-3-5-12/h1-10H,(H,19,20)

Isomere SMILES

C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC4=C(C=CC(=C4)[N+](=O)[O-])OC3=O

PubChem CID

1111920

Molekulargewicht

365.36264

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Aniline and substituted anilines Nitroaromatic compounds Pyranones and derivatives 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Lactones Secondary amines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Nitroaromatic compound - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Pyranone - Monocyclic benzene moiety - Pyran - 1,3-thiazol-2-amine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Lactone - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Oxacycle - Azacycle - Secondary amine - Organoheterocyclic compound - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic zwitterion - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 365.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 365.047 Da
• Monoisotopic Mass: 365.047 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 587.000
• 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