2-methoxy-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide , CAS No.352329-78-3

CAS: 352329-78-3 Cat. No.: M938071 Molecular Weight: 386.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)C4=CC=CC=C4
• IUPAC Name: 2-methoxy-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
• InChIKey: CGHKWUHCOHCGKK-UHFFFAOYSA-N
• INCHI: 1S/C23H18N2O2S/c1-27-21-10-6-5-9-19(21)22(26)24-18-13-11-16(12-14-18)20-15-28-23(25-20)17-7-3-2-4-8-17/h2-15H,1H3,(H,24,26)
• Molecular Weight: 386.500

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 Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 2,4-disubstituted thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic 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: 386.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 386.109 Da
• Monoisotopic Mass: 386.109 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 503.000
• 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