2-(2-methoxy-4-{[(5Z)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid

• ChemBase ID: 228359
• Molecular Formular: C20H14F3NO5S2
• Molecular Mass: 469.4540696
• Monoisotopic Mass: 469.02654921
• SMILES: N1(C(=S)S/C(=C\c2cc(c(OCC(=O)O)cc2)OC)/C1=O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cc(ccc1OCC(=O)O)/C=C/1\SC(=S)N(C1=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H14F3NO5S2/c1-28-15-7-11(5-6-14(15)29-10-17(25)26)8-16-18(27)24(19(30)31-16)13-4-2-3-12(9-13)20(21,22)23/h2-9H,10H2,1H3,(H,25,26)/b16-8-
• InChIKey: VYKVUKXEWUALQJ-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-{[(5Z)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-methoxy-4-{[(5Z)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl}phenoxyacetic acid
• Synonyms: {2-Methoxy-4-[4-oxo-2-thioxo-3-(3-trifluoromethyl-phenyl)-thiazolidin-5-ylidenemethyl]-phenoxy}-acetic acid

Database IDs

• MDL Number: MFCD01835980
• PubChem SID: 164284269
• PubChem CID: 1498486

CALCULATED PROPERTIES

• Acid pKa: 3.2665875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4474373
• LogD (pH = 7.4): 1.2289865
• Log P: 4.6619525
• Molar Refractivity: 113.8709 cm^3
• Polarizability: 42.666855 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.877

Product Information

• Purity: 95%