2-benzyl-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide , CAS No.478042-52-3

CAS: 478042-52-3 Cat. No.: B1230706 Molecular Weight: 338.43 PubChem CID: 3428654

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CNC(=O)C2=CSC(=N2)CC3=CC=CC=C3
• IUPAC Name: 2-benzyl-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
• InChIKey: NJKXKQBBRSNLTF-UHFFFAOYSA-N
• INCHI: 1S/C19H18N2O2S/c1-23-16-9-7-15(8-10-16)12-20-19(22)17-13-24-18(21-17)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,20,22)
• Isomeric SMILES: COC1=CC=C(C=C1)CNC(=O)C2=CSC(=N2)CC3=CC=CC=C3
• PubChem CID: 3428654
• Molecular Weight: 338.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles
        • Level5 Thiazolecarboxylic acids and derivatives
          • Level6 Thiazolecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Thiazolecarboxylic acids and derivatives
• Direct Parent: Thiazolecarboxamides
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles 2-heteroaryl carboxamides 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: 2-heteroaryl carboxamide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Thiazolecarboxamide - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group.
• 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: 338.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 338.109 Da
• Monoisotopic Mass: 338.109 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 393.000
• 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