7N-737 , CAS No.196877-94-8

CAS: 196877-94-8 Cat. No.: N1041265 Molecular Weight: 329.81 PubChem CID: 1484799

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)C2=C(N=C(S2)NC3=CC=C(C=C3)Cl)N
• IUPAC Name: [4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
• InChIKey: LFUAJHRRAYJVBI-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClN3OS/c17-11-6-8-12(9-7-11)19-16-20-15(18)14(22-16)13(21)10-4-2-1-3-5-10/h1-9H,18H2,(H,19,20)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)C2=C(N=C(S2)NC3=CC=C(C=C3)Cl)N
• PubChem CID: 1484799
• Molecular Weight: 329.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: 2,4,5-trisubstituted thiazoles Aniline and substituted anilines Benzoyl derivatives Chlorobenzenes 2-amino-1,3-thiazoles Aryl chlorides Imidolactams Vinylogous amides Heteroaromatic compounds Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 2,4,5-trisubstituted 1,3-thiazole - Benzoyl - Aniline or substituted anilines - Chlorobenzene - Halobenzene - 1,3-thiazolamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidolactam - 1,3-thiazol-2-amine - Thiazole - Azole - Heteroaromatic compound - Vinylogous amide - Secondary amine - Azacycle - Organoheterocyclic compound - Primary amine - Organic oxide - Organopnictogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and 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

Chemical and Physical Properties

• Molecular Weight: 329.800 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 329.039 Da
• Monoisotopic Mass: 329.039 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 384.000
• 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