4-[(5Z)-5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

• ChemBase ID: 121545
• Molecular Formular: C18H14N2O6S2
• Molecular Mass: 418.44356
• Monoisotopic Mass: 418.02932818
• SMILES: N1(C(=S)S/C(=C\c2oc(cc2)c2ccc([N+](=O)[O-])cc2)/C1=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=S)S/C(=C\c2ccc(o2)c2ccc(cc2)[N+](=O)[O-])/C1=O
• InChI: InChI=1S/C18H14N2O6S2/c21-16(22)2-1-9-19-17(23)15(28-18(19)27)10-13-7-8-14(26-13)11-3-5-12(6-4-11)20(24)25/h3-8,10H,1-2,9H2,(H,21,22)/b15-10-
• InChIKey: HZJKOFNHLUILSC-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5Z)-5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• IUPAC Traditional name: 4-[(5Z)-5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• Synonyms: (Z)-4-(5-((5-(4-nitrophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)butanoic acid

Database IDs

• PubChem SID: 162215898
• PubChem CID: 1911189

CALCULATED PROPERTIES

• Acid pKa: 4.405988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4085588
• LogD (pH = 7.4): 0.6512404
• Log P: 3.534619
• Molar Refractivity: 109.3769 cm^3
• Polarizability: 42.137787 Å^3
• Polar Surface Area: 116.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true