5-(3-Chloro-4-methylbenzyl)-1,3-thiazolidine-2,4-dione , CAS No.634172-45-5

CAS: 634172-45-5 Cat. No.: C1260673 Peso molecular: 255.72

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)CC2C(=O)NC(=O)S2)Cl
• IUPAC Name: 5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• InChIKey: OVBNKQLNCNMICZ-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNO2S/c1-6-2-3-7(4-8(6)12)5-9-10(14)13-11(15)16-9/h2-4,9H,5H2,1H3,(H,13,14,15)
• Peso molecular: 255.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Thiazolidines
        • Level5 Thiazolidinones
          • Level6 Thiazolidinediones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Thiazolidinones
• Direct Parent: Thiazolidinediones
• Alternative Parents: Toluenes Chlorobenzenes Aryl chlorides Dicarboximides Thiocarbamic acid derivatives Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Halobenzene - Toluene - Thiazolidinedione - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Thiocarbamic acid derivative - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiazolidinediones. These are heterocyclic compounds containing a thiazolidine ring which bears two ketone 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: 255.720 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 255.012 Da
• Monoisotopic Mass: 255.012 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1