N-(benzo[d]thiazol-2-yl)-4-benzoylbenzamide , CAS No.302938-12-1

CAS: 302938-12-1 Cat. No.: N928362 Molecular Weight: 358.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)NC3=NC4=CC=CC=C4S3
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-benzoylbenzamide
• InChIKey: WUYJTKVQECUKMU-UHFFFAOYSA-N
• INCHI: 1S/C21H14N2O2S/c24-19(14-6-2-1-3-7-14)15-10-12-16(13-11-15)20(25)23-21-22-17-8-4-5-9-18(17)26-21/h1-13H,(H,22,23,25)
• Molecular Weight: 358.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzothiazoles Benzamides Benzoyl derivatives Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzamide - Benzoic acid or derivatives - 1,3-benzothiazole - Benzoyl - Aryl ketone - Azole - Heteroaromatic compound - Thiazole - Secondary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 358.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 358.078 Da
• Monoisotopic Mass: 358.078 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 512.000
• 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