(5Z)-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 169099
• Molecular Formular: C10H6FNO2S
• Molecular Mass: 223.2235432
• Monoisotopic Mass: 223.01032766
• SMILES: c1c(ccc(c1)/C=C/1\SC(=O)NC1=O)F
• Canonical SMILES: O=C1NC(=O)S/C/1=C\c1ccc(cc1)F
• InChI: InChI=1S/C10H6FNO2S/c11-7-3-1-6(2-4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5-
• InChIKey: XQEXVSOHLCLCFH-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5Z)-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• Synonyms: 5-[(4-Fluorophenyl)methylene]-2,4-thiazolidinedione; 5-[(4-Fluorobenzylidene]-2,4-thiazolidinedione

Database IDs

• CAS Number: 262601-87-6
• PubChem SID: 162263231
• PubChem CID: 1239884

CALCULATED PROPERTIES

• Acid pKa: 7.6526484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9896506
• LogD (pH = 7.4): 1.8025957
• Log P: 1.9926609
• Molar Refractivity: 56.4374 cm^3
• Polarizability: 20.91393 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: 221-223°C

Safety Information

• Storage Condition: Refrigerator