2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-N-(4-fluorophenyl)acetamide , CAS No.667912-72-3

CAS: 667912-72-3 Cat. No.: C955888 Peso molecular: 418.900

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=CSC3=NN=C(N23)SCC(=O)NC4=CC=C(C=C4)F)Cl
• IUPAC Name: 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• InChIKey: URBFSKFAYPBLSY-UHFFFAOYSA-N
• INCHI: 1S/C18H12ClFN4OS2/c19-12-3-1-11(2-4-12)15-9-26-17-22-23-18(24(15)17)27-10-16(25)21-14-7-5-13(20)6-8-14/h1-9H,10H2,(H,21,25)
• Peso molecular: 418.900

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Triazolothiazoles N-arylamides Alkylarylthioethers Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Triazoles Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anilide - Aryl thioether - N-arylamide - Triazolothiazole - Chlorobenzene - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Thiazole - 1,2,4-triazole - Carboxamide group - Secondary carboxylic acid amide - Thioether - Sulfenyl compound - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organochloride - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 418.900 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 418.013 Da
• Monoisotopic Mass: 418.013 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 518.000
• 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