2,4-Thiazolidinedione, 3-[(4-fluorophenyl)methyl]- - ≥97% , CAS No.137660-67-4

CAS: 137660-67-4 Cat. No.: T1026953 Molecular Weight: 225.240

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(=O)N(C(=O)S1)CC2=CC=C(C=C2)F
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• InChIKey: GTAZAXSMXJLHEP-UHFFFAOYSA-N
• INCHI: 1S/C10H8FNO2S/c11-8-3-1-7(2-4-8)5-12-9(13)6-15-10(12)14/h1-4H,5-6H2
• Molecular Weight: 225.240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Thiazolidinones
• Direct Parent: Thiazolidinediones
• Alternative Parents: Fluorobenzenes Aryl fluorides Dicarboximides Thiocarbamic acid derivatives Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Halobenzene - Thiazolidinedione - Aryl fluoride - 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 - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 225.240 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 225.026 Da
• Monoisotopic Mass: 225.026 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 277.000
• 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