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

• ChemBase ID: 228794
• Molecular Formular: C13H11NO3S2
• Molecular Mass: 293.36134
• Monoisotopic Mass: 293.01803522
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)C)/C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=S)S/C(=C\c2ccc(cc2)C)/C1=O
• InChI: InChI=1S/C13H11NO3S2/c1-8-2-4-9(5-3-8)6-10-12(17)14(7-11(15)16)13(18)19-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-
• InChIKey: YSXOSCYMSSJZRP-POHAHGRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• IUPAC Traditional name: [(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• Synonyms: [5-(4-Methyl-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid

Database IDs

• MDL Number: MFCD01462862
• PubChem SID: 164284704
• PubChem CID: 1356947

CALCULATED PROPERTIES

• Acid pKa: 3.7347689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.189695
• LogD (pH = 7.4): -0.33622026
• Log P: 2.9549093
• Molar Refractivity: 80.2344 cm^3
• Polarizability: 30.511839 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%