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

• ChemBase ID: 228805
• Molecular Formular: C14H13NO4S2
• Molecular Mass: 323.38732
• Monoisotopic Mass: 323.0285999
• SMILES: N1(C(=S)S/C(=C\c2cc(OC)ccc2)/C1=O)CCC(=O)O
• Canonical SMILES: COc1cccc(c1)/C=C/1\SC(=S)N(C1=O)CCC(=O)O
• InChI: InChI=1S/C14H13NO4S2/c1-19-10-4-2-3-9(7-10)8-11-13(18)15(14(20)21-11)6-5-12(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)/b11-8-
• InChIKey: WCTOQHZQAPZILK-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01035606
• PubChem SID: 164284715
• PubChem CID: 1369780

CALCULATED PROPERTIES

• Acid pKa: 3.968874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.981442
• LogD (pH = 7.4): -0.65582067
• Log P: 2.5208294
• Molar Refractivity: 86.3558 cm^3
• Polarizability: 33.1189 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%