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

• ChemBase ID: 228818
• Molecular Formular: C16H16ClNO3S2
• Molecular Mass: 369.88614
• Monoisotopic Mass: 369.02601306
• SMILES: N1(C(=S)S/C(=C\c2ccc(Cl)cc2)/C1=O)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCN1C(=S)S/C(=C\c2ccc(cc2)Cl)/C1=O
• InChI: InChI=1S/C16H16ClNO3S2/c17-12-7-5-11(6-8-12)10-13-15(21)18(16(22)23-13)9-3-1-2-4-14(19)20/h5-8,10H,1-4,9H2,(H,19,20)/b13-10-
• InChIKey: JZGPHDVWNPYEFV-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00703653
• PubChem SID: 164284728
• PubChem CID: 1640479

CALCULATED PROPERTIES

• Acid pKa: 4.2876964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2242758
• LogD (pH = 7.4): 1.4884269
• Log P: 4.460344
• Molar Refractivity: 98.6544 cm^3
• Polarizability: 37.986637 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%