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

• ChemBase ID: 228825
• Molecular Formular: C17H19NO3S2
• Molecular Mass: 349.46766
• Monoisotopic Mass: 349.08063547
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)C)/C1=O)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCN1C(=S)S/C(=C\c2ccc(cc2)C)/C1=O
• InChI: InChI=1S/C17H19NO3S2/c1-12-6-8-13(9-7-12)11-14-16(21)18(17(22)23-14)10-4-2-3-5-15(19)20/h6-9,11H,2-5,10H2,1H3,(H,19,20)/b14-11-
• InChIKey: ZIYCXWQWXZKZBN-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02988806
• PubChem SID: 164284735
• PubChem CID: 1560527

CALCULATED PROPERTIES

• Acid pKa: 4.287701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1336567
• LogD (pH = 7.4): 1.3978069
• Log P: 4.3697205
• Molar Refractivity: 98.8908 cm^3
• Polarizability: 37.871727 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%