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

• ChemBase ID: 228812
• Molecular Formular: C15H15NO4S2
• Molecular Mass: 337.4139
• Monoisotopic Mass: 337.04424997
• SMILES: N1(C(=S)S/C(=C\c2c(OC)cccc2)/C1=O)CCCC(=O)O
• Canonical SMILES: COc1ccccc1/C=C/1\SC(=S)N(C1=O)CCCC(=O)O
• InChI: InChI=1S/C15H15NO4S2/c1-20-11-6-3-2-5-10(11)9-12-14(19)16(15(21)22-12)8-4-7-13(17)18/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,18)/b12-9-
• InChIKey: BTCMQQGKQFZTRR-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01080823
• PubChem SID: 164284722
• PubChem CID: 1201173

CALCULATED PROPERTIES

• Acid pKa: 3.9637187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2651459
• LogD (pH = 7.4): -0.37001833
• Log P: 2.8094907
• Molar Refractivity: 91.1108 cm^3
• Polarizability: 34.957325 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%