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

• ChemBase ID: 113451
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: N1(C(=O)S/C(=C\c2ccc(cc2)OC)/C1=O)CCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C/1\SC(=O)N(C1=O)CCCC(=O)O
• InChI: InChI=1S/C15H15NO5S/c1-21-11-6-4-10(5-7-11)9-12-14(19)16(15(20)22-12)8-2-3-13(17)18/h4-7,9H,2-3,8H2,1H3,(H,17,18)/b12-9-
• InChIKey: KBOXSNWRHOXKOS-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
• IUPAC Traditional name: 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
• Synonyms: 4-[(5Z)-5-(4-Methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid

Database IDs

• MDL Number: MFCD02328140
• PubChem SID: 162097991
• PubChem CID: 1539592

CALCULATED PROPERTIES

• Acid pKa: 3.7492416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16839026
• LogD (pH = 7.4): -1.3653384
• Log P: 1.919621
• Molar Refractivity: 83.1199 cm^3
• Polarizability: 31.651945 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.701

Product Information

• Purity: 94%