(Z)-5-(2-oxoindolin-3-ylidene)-2-thioxo-3-(3-(trifluoromethyl)phenyl)thiazolidin-4-one , CAS No.301308-49-6

CAS: 301308-49-6 Cat. No.: Z1253619 Peso molecular: 406.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C(=O)N=C2C=C1)C3=C(N(C(=S)S3)C4=CC=CC(=C4)C(F)(F)F)O
• IUPAC Name: 3-[4-hydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]indol-2-one
• InChIKey: LACOVQGBBXCNAO-UHFFFAOYSA-N
• INCHI: 1S/C18H9F3N2O2S2/c19-18(20,21)9-4-3-5-10(8-9)23-16(25)14(27-17(23)26)13-11-6-1-2-7-12(11)22-15(13)24/h1-8,25H
• Peso molecular: 406.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Indoles and derivatives Thiazolines Thiazoles Secondary ketimines Heteroaromatic compounds Dithiocarbamic acid esters N-acylimines Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Indole or derivatives - Heteroaromatic compound - Dithiocarbamic acid ester - Meta-thiazoline - Thiazole - Secondary ketimine - Azole - N-acylimine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 406.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 406.006 Da
• Monoisotopic Mass: 406.006 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 884.000
• 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