3,4,5-trimethoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide , CAS No.313254-81-8

CAS: 313254-81-8 Cat. No.: T960629 Molecular Weight: 370.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C(=O)NC2=NC(=CS2)C3=CC=CC=C3
• IUPAC Name: 3,4,5-trimethoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
• InChIKey: RATDDWGYOWCIFQ-UHFFFAOYSA-N
• INCHI: 1S/C19H18N2O4S/c1-23-15-9-13(10-16(24-2)17(15)25-3)18(22)21-19-20-14(11-26-19)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21,22)
• Molecular Weight: 370.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: 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: Benzamide - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - 2,4-disubstituted 1,3-thiazole - Heteroaromatic compound - Azole - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 370.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 370.099 Da
• Monoisotopic Mass: 370.099 Da
• Topological Polar Surface Area: 97.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 447.000
• 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