4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

• ChemBase ID: 228815
• Molecular Formular: C16H17NO5S2
• Molecular Mass: 367.43988
• Monoisotopic Mass: 367.05481465
• SMILES: N1(C(=S)S/C(=C\c2cc(c(cc2)OC)OC)/C1=O)CCCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\SC(=S)N(C1=O)CCCC(=O)O
• InChI: InChI=1S/C16H17NO5S2/c1-21-11-6-5-10(8-12(11)22-2)9-13-15(20)17(16(23)24-13)7-3-4-14(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b13-9-
• InChIKey: IJWKSBPTJQMUHJ-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• IUPAC Traditional name: 4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• Synonyms: 4-[5-(3,4-Dimethoxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-butyric acid

Database IDs

• CAS Number: 18623-44-4
• MDL Number: MFCD00703657
• PubChem SID: 164284725
• PubChem CID: 1416325

CALCULATED PROPERTIES

• Acid pKa: 4.040726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1813967
• LogD (pH = 7.4): -0.48342708
• Log P: 2.6518192
• Molar Refractivity: 97.574 cm^3
• Polarizability: 37.49133 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%