N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-fluorobenzamide , CAS No.331445-14-8

CAS: 331445-14-8 Cat. No.: N977200 Molecular Weight: 348.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3)F
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-fluorobenzamide
• InChIKey: HYUMOVMAGPOCTA-UHFFFAOYSA-N
• INCHI: 1S/C20H13FN2OS/c21-16-6-2-1-5-15(16)19(24)22-14-11-9-13(10-12-14)20-23-17-7-3-4-8-18(17)25-20/h1-12H,(H,22,24)
• Molecular Weight: 348.400

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: 2-halobenzoic acids and derivatives Benzamides Benzothiazoles Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - 1,3-benzothiazole - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Azole - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - 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: 348.400 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 348.073 Da
• Monoisotopic Mass: 348.073 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 469.000
• 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