4-{[(5E)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl}benzoic acid

• ChemBase ID: 313138
• Molecular Formular: C18H10F3NO3S2
• Molecular Mass: 409.4021096
• Monoisotopic Mass: 409.00541985
• SMILES: c1c(ccc(c1)/C=C/1\C(=O)N(C(=S)S1)c1cccc(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: S=C1S/C(=C/c2ccc(cc2)C(=O)O)/C(=O)N1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)/b14-8+
• InChIKey: JIMHYXZZCWVCMI-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5E)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(5E)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
• Synonyms: CFTR inhibitor 172; CFTRinh 172

Database IDs

• CAS Number: 307510-92-5

CALCULATED PROPERTIES

• Acid pKa: 4.0682955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7128618
• LogD (pH = 7.4): 2.0382972
• Log P: 5.1568947
• Molar Refractivity: 102.1161 cm^3
• Polarizability: 37.526173 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: CFTR

Product Information

• Salt Data: Free Base