3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

• ChemBase ID: 228801
• Molecular Formular: C13H10FNO3S2
• Molecular Mass: 311.3518032
• Monoisotopic Mass: 311.00861341
• SMILES: N1(C(=S)S/C(=C\c2ccc(F)cc2)/C1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=S)S/C(=C\c2ccc(cc2)F)/C1=O
• InChI: InChI=1S/C13H10FNO3S2/c14-9-3-1-8(2-4-9)7-10-12(18)15(13(19)20-10)6-5-11(16)17/h1-4,7H,5-6H2,(H,16,17)/b10-7-
• InChIKey: LFISVUKDSDUBDO-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• Synonyms: 3-[5-(4-Fluoro-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionic acid

Database IDs

• MDL Number: MFCD00415661
• PubChem SID: 164284711
• PubChem CID: 1379984

CALCULATED PROPERTIES

• Acid pKa: 3.9182947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.233136
• LogD (pH = 7.4): -0.3828408
• Log P: 2.8212025
• Molar Refractivity: 80.109 cm^3
• Polarizability: 30.292112 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%