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

• ChemBase ID: 228795
• Molecular Formular: C15H15NO6S2
• Molecular Mass: 369.4127
• Monoisotopic Mass: 369.03407921
• SMILES: N1(C(=S)S/C(=C\c2cc(c(c(c2)OC)OC)OC)/C1=O)CC(=O)O
• Canonical SMILES: COc1cc(/C=C/2\SC(=S)N(C2=O)CC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C15H15NO6S2/c1-20-9-4-8(5-10(21-2)13(9)22-3)6-11-14(19)16(7-12(17)18)15(23)24-11/h4-6H,7H2,1-3H3,(H,17,18)/b11-6-
• InChIKey: IEGUKUKYZRIVQB-WDZFZDKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01911704
• PubChem SID: 164284705
• PubChem CID: 1201236

CALCULATED PROPERTIES

• Acid pKa: 3.0117633
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4833692
• LogD (pH = 7.4): -1.5047048
• Log P: 1.9684741
• Molar Refractivity: 94.5828 cm^3
• Polarizability: 36.36924 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%