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

• ChemBase ID: 228793
• Molecular Formular: C18H21NO4S2
• Molecular Mass: 379.49364
• Monoisotopic Mass: 379.09120016
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)OCC)/C1=O)CCCCCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CCCCCC(=O)O
• InChI: InChI=1S/C18H21NO4S2/c1-2-23-14-9-7-13(8-10-14)12-15-17(22)19(18(24)25-15)11-5-3-4-6-16(20)21/h7-10,12H,2-6,11H2,1H3,(H,20,21)/b15-12-
• InChIKey: QBMFDYUYKLOXHK-QINSGFPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02349047
• PubChem SID: 164284703
• PubChem CID: 2078879

CALCULATED PROPERTIES

• Acid pKa: 4.2877035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8193746
• LogD (pH = 7.4): 1.0835241
• Log P: 4.0554357
• Molar Refractivity: 105.0614 cm^3
• Polarizability: 40.47032 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%