N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]acetamide , CAS No.536730-27-5

CAS: 536730-27-5 Cat. No.: N965090 Molecular Weight: 248.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=NC(=CS1)C2=CC(=CC=C2)OC
• IUPAC Name: N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• InChIKey: ZPCBLMNNEARNKK-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O2S/c1-8(15)13-12-14-11(7-17-12)9-4-3-5-10(6-9)16-2/h3-7H,1-2H3,(H,13,14,15)
• Molecular Weight: 248.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acetylarylamines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 2,4-disubstituted thiazoles Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl 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: 248.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 248.062 Da
• Monoisotopic Mass: 248.062 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 275.000
• 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