N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methoxybenzamide , CAS No.313372-16-6

CAS: 313372-16-6 Cat. No.: N950977 Peso molecular: 360.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methoxybenzamide
• InChIKey: FVHRLOLAMKPUIZ-UHFFFAOYSA-N
• INCHI: 1S/C21H16N2O2S/c1-25-17-11-9-14(10-12-17)20(24)22-16-6-4-5-15(13-16)21-23-18-7-2-3-8-19(18)26-21/h2-13H,1H3,(H,22,24)
• Peso molecular: 360.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzothiazoles Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - 1,3-benzothiazole - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Heteroaromatic compound - Thiazole - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 360.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 360.093 Da
• Monoisotopic Mass: 360.093 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 481.000
• 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