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

• ChemBase ID: 228823
• Molecular Formular: C17H19NO4S2
• Molecular Mass: 365.46706
• Monoisotopic Mass: 365.07555009
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)OC)/C1=O)CCCCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CCCCCC(=O)O
• InChI: InChI=1S/C17H19NO4S2/c1-22-13-8-6-12(7-9-13)11-14-16(21)18(17(23)24-14)10-4-2-3-5-15(19)20/h6-9,11H,2-5,10H2,1H3,(H,19,20)/b14-11-
• InChIKey: VRMAQEDFRXMZMG-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00703654
• PubChem SID: 164284733
• PubChem CID: 1640486

CALCULATED PROPERTIES

• Acid pKa: 4.287704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4625669
• LogD (pH = 7.4): 0.7267162
• Log P: 3.698628
• Molar Refractivity: 100.3128 cm^3
• Polarizability: 38.63127 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%