2-[(4-chlorophenyl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide , CAS No.297150-00-6

CAS: 297150-00-6 Cat. No.: C1276941 Molecular Weight: 282.75 PubChem CID: 676219

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=NO1)NC(=O)CSC2=CC=C(C=C2)Cl
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• InChIKey: FKUIAHYXUCWPFZ-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClN2O2S/c1-8-6-11(15-17-8)14-12(16)7-18-10-4-2-9(13)3-5-10/h2-6H,7H2,1H3,(H,14,15,16)
• Isomeric SMILES: CC1=CC(=NO1)NC(=O)CSC2=CC=C(C=C2)Cl
• PubChem CID: 676219
• Molecular Weight: 282.75

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-arylamides
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Chlorobenzenes Aryl chlorides Imidolactams Heteroaromatic compounds Isoxazoles Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - N-arylamide - Thiophenol ether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Azole - Heteroaromatic compound - Isoxazole - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organooxygen compound - Organosulfur compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= 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: 282.750 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 282.023 Da
• Monoisotopic Mass: 282.023 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 285.000
• 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