2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide , CAS No.87992-61-8

CAS: 87992-61-8 Cat. No.: C1358304 Peso molecular: 316.81 Número EC: 958-569-4 PubChem CID: 941149

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CCl
• IUPAC Name: 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• InChIKey: QJGSHPBQTMVTJR-UHFFFAOYSA-N
• INCHI: 1S/C16H13ClN2OS/c1-10-2-7-13-14(8-10)21-16(19-13)11-3-5-12(6-4-11)18-15(20)9-17/h2-8H,9H2,1H3,(H,18,20)
• Isómeros SMILES: CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CCl
• PubChem CID: 941149
• Peso molecular: 316.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Anilides N-arylamides Thiazoles Heteroaromatic compounds Chloroacetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Anilide - N-arylamide - Monocyclic benzene moiety - Benzenoid - Azole - Chloroacetamide - Thiazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

Propiedades químicas y físicas

• Peso molecular: 316.800 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 316.044 Da
• Monoisotopic Mass: 316.044 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 373.000
• 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