N-[4-(1,3-benzothiazol-2-yl)phenyl]-3,4,5-trimethoxybenzamide , CAS No.313506-13-7

CAS: 313506-13-7 Cat. No.: N977455 Molecular Weight: 420.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-3,4,5-trimethoxybenzamide
• InChIKey: GTOXQKBWQAEXKA-UHFFFAOYSA-N
• INCHI: 1S/C23H20N2O4S/c1-27-18-12-15(13-19(28-2)21(18)29-3)22(26)24-16-10-8-14(9-11-16)23-25-17-6-4-5-7-20(17)30-23/h4-13H,1-3H3,(H,24,26)
• Molecular Weight: 420.500

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: 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
• 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: 420.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 420.114 Da
• Monoisotopic Mass: 420.114 Da
• Topological Polar Surface Area: 97.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 557.000
• 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