N-(4-ethoxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide , CAS No.212074-68-5

CAS: 212074-68-5 Cat. No.: N950558 Molecular Weight: 291.370

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)NC(=O)CSC2=NC=CN2C
• IUPAC Name: N-(4-ethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
• InChIKey: MSGXGVDUOVUKLP-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O2S/c1-3-19-12-6-4-11(5-7-12)16-13(18)10-20-14-15-8-9-17(14)2/h4-9H,3,10H2,1-2H3,(H,16,18)
• Molecular Weight: 291.370

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Phenoxy compounds Phenol ethers N-arylamides Alkylarylthioethers Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - Phenoxy compound - Aryl thioether - Phenol ether - N-arylamide - Alkyl aryl ether - Alkylarylthioether - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Sulfenyl compound - Thioether - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 291.370 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 291.104 Da
• Monoisotopic Mass: 291.104 Da
• Topological Polar Surface Area: 81.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 309.000
• 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