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

• ChemBase ID: 228816
• Molecular Formular: C17H19NO6S2
• Molecular Mass: 397.46586
• Monoisotopic Mass: 397.06537933
• SMILES: N1(C(=S)S/C(=C\c2cc(c(c(c2)OC)OC)OC)/C1=O)CCCC(=O)O
• Canonical SMILES: COc1cc(/C=C/2\SC(=S)N(C2=O)CCCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C17H19NO6S2/c1-22-11-7-10(8-12(23-2)15(11)24-3)9-13-16(21)18(17(25)26-13)6-4-5-14(19)20/h7-9H,4-6H2,1-3H3,(H,19,20)/b13-9-
• InChIKey: QLCIOGTYGQXGSC-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
• IUPAC Traditional name: 4-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
• Synonyms: 4-[4-Oxo-2-thioxo-5-(3,4,5-trimethoxy-benzylidene)-thiazolidin-3-yl]-butyric acid

Database IDs

• MDL Number: MFCD01472235
• PubChem SID: 164284726
• PubChem CID: 1365944

CALCULATED PROPERTIES

• Acid pKa: 4.008444
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.99277145
• LogD (pH = 7.4): -0.6600587
• Log P: 2.494148
• Molar Refractivity: 104.0372 cm^3
• Polarizability: 40.03265 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%