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

CAS: 196877-94-8 Cat. No.: N1041265 Summenformel: C₁₆H₁₂ClN₃OS Molekulargewicht: 329.81 PubChem CID: 1484799

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: 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)
• Isomere SMILES: C1=CC=C(C=C1)C(=O)C2=C(N=C(S2)NC3=CC=C(C=C3)Cl)N
• PubChem CID: 1484799
• Molekulargewicht: 329.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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