N-(3-Benzothiazol-2-ylphenyl)-2-nitrobenzamide , CAS No.313370-07-9

CAS: 313370-07-9 Cat. No.: N999962 Molecular Weight: 375.4 PubChem CID: 2756594

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide
• InChIKey: WAUIMCWAYWLNRC-UHFFFAOYSA-N
• INCHI: 1S/C20H13N3O3S/c24-19(15-8-1-3-10-17(15)23(25)26)21-14-7-5-6-13(12-14)20-22-16-9-2-4-11-18(16)27-20/h1-12H,(H,21,24)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]
• PubChem CID: 2756594
• Molecular Weight: 375.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Benzothiazoles Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - 1,3-benzothiazole - Nitrobenzene - Nitroaromatic compound - Benzoyl - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 375.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 375.068 Da
• Monoisotopic Mass: 375.068 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 555.000
• 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