6-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]hexanoic acid

• ChemBase ID: 228824
• Molecular Formular: C19H23NO6S2
• Molecular Mass: 425.51902
• Monoisotopic Mass: 425.09667946
• SMILES: N1(C(=S)S/C(=C\c2cc(c(c(c2)OC)OC)OC)/C1=O)CCCCCC(=O)O
• Canonical SMILES: COc1cc(/C=C/2\SC(=S)N(C2=O)CCCCCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C19H23NO6S2/c1-24-13-9-12(10-14(25-2)17(13)26-3)11-15-18(23)20(19(27)28-15)8-6-4-5-7-16(21)22/h9-11H,4-8H2,1-3H3,(H,21,22)/b15-11-
• InChIKey: IVQFOPBPIIFIPF-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
• IUPAC Traditional name: 6-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
• Synonyms: 6-[4-Oxo-2-thioxo-5-(3,4,5-trimethoxy-benzylidene)-thiazolidin-3-yl]-hexanoic acid

Database IDs

• MDL Number: MFCD01827091
• PubChem SID: 164284734
• PubChem CID: 1646273

CALCULATED PROPERTIES

• Acid pKa: 4.2876687
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1471913
• LogD (pH = 7.4): 0.4113483
• Log P: 3.3832855
• Molar Refractivity: 113.2392 cm^3
• Polarizability: 43.700783 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%