3-[5-[(4-Chlorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]-1-(phenylmethyl)-2-pyridinone , CAS No.242472-24-8

CAS: 242472-24-8 Cat. No.: C945718 Peso molecular: 409.89 PubChem CID: 1473298

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CN2C=CC=C(C2=O)C3=NN=C(O3)SCC4=CC=C(C=C4)Cl
• IUPAC Name: 1-benzyl-3-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyridin-2-one
• InChIKey: ZTSBHBIEADMSQQ-UHFFFAOYSA-N
• INCHI: 1S/C21H16ClN3O2S/c22-17-10-8-16(9-11-17)14-28-21-24-23-19(27-21)18-7-4-12-25(20(18)26)13-15-5-2-1-3-6-15/h1-12H,13-14H2
• Isómeros SMILES: C1=CC=C(C=C1)CN2C=CC=C(C2=O)C3=NN=C(O3)SCC4=CC=C(C=C4)Cl
• PubChem CID: 1473298
• Peso molecular: 409.89

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Pyridinones Alkylarylthioethers Chlorobenzenes Dihydropyridines Aryl chlorides 1,3,4-oxadiazoles Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Chlorobenzene - Dihydropyridine - Halobenzene - Pyridinone - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyridine - Pyridine - Benzenoid - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - Oxadiazole - Lactam - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that 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

Propiedades químicas y físicas

• Peso molecular: 409.900 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 409.065 Da
• Monoisotopic Mass: 409.065 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 600.000
• 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