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

• ChemBase ID: 169100
• Molecular Formular: C10H8FNO2S
• Molecular Mass: 225.2394232
• Monoisotopic Mass: 225.02597772
• SMILES: c1c(ccc(c1)CC1SC(=O)NC1=O)F
• Canonical SMILES: O=C1NC(=O)SC1Cc1ccc(cc1)F
• InChI: InChI=1S/C10H8FNO2S/c11-7-3-1-6(2-4-7)5-8-9(13)12-10(14)15-8/h1-4,8H,5H2,(H,12,13,14)
• InChIKey: KXGHAWOYZKFFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 5-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• Synonyms: 5-[(4-Fluorophenyl)methyl]-2,4-thiazolidinedione; 5-(4-Fluorobenzyl)thiazolidine-2,4-dione; 5-(4-Fluorobenzyl)-2,4-thiazolidinedione

Database IDs

• CAS Number: 291536-42-0
• PubChem SID: 162263232
• PubChem CID: 9964568

CALCULATED PROPERTIES

• Acid pKa: 6.3635864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0349822
• LogD (pH = 7.4): 1.0661806
• Log P: 2.0900283
• Molar Refractivity: 54.8689 cm^3
• Polarizability: 21.09386 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true