3-cyclopropyl-2-(4-fluorophenyl)-1,3-thiazolidin-4-one

• ChemBase ID: 250481
• Molecular Formular: C12H12FNOS
• Molecular Mass: 237.2931832
• Monoisotopic Mass: 237.06236323
• SMILES: N1(C(SCC1=O)c1ccc(cc1)F)C1CC1
• Canonical SMILES: O=C1CSC(N1C1CC1)c1ccc(cc1)F
• InChI: InChI=1S/C12H12FNOS/c13-9-3-1-8(2-4-9)12-14(10-5-6-10)11(15)7-16-12/h1-4,10,12H,5-7H2
• InChIKey: QIEZFSGRYQGRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-cyclopropyl-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
• Synonyms: 3-cyclopropyl-2-(4-fluorophenyl)-1,3-thiazolidin-4-one

Database IDs

• MDL Number: MFCD07348588
• PubChem SID: 164306391
• PubChem CID: 16226771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1296923
• LogD (pH = 7.4): 2.1296923
• Log P: 2.1296923
• Molar Refractivity: 61.7893 cm^3
• Polarizability: 23.873432 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%