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

• ChemBase ID: 228807
• Molecular Formular: C16H17NO6S2
• Molecular Mass: 383.43928
• Monoisotopic Mass: 383.04972927
• SMILES: N1(C(=S)S/C(=C\c2cc(c(c(c2)OC)OC)OC)/C1=O)CCC(=O)O
• Canonical SMILES: COc1cc(/C=C/2\SC(=S)N(C2=O)CCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C16H17NO6S2/c1-21-10-6-9(7-11(22-2)14(10)23-3)8-12-15(20)17(16(24)25-12)5-4-13(18)19/h6-8H,4-5H2,1-3H3,(H,18,19)/b12-8-
• InChIKey: OJZNPCRNWONEBY-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01540063
• PubChem SID: 164284717
• PubChem CID: 1202418

CALCULATED PROPERTIES

• Acid pKa: 3.7815068
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.48542798
• LogD (pH = 7.4): -1.0652909
• Log P: 2.2054868
• Molar Refractivity: 99.2822 cm^3
• Polarizability: 38.200157 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.989

Product Information

• Purity: 95%