2-[(5Z)-5-[(2Z)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

• ChemBase ID: 228784
• Molecular Formular: C15H13NO3S2
• Molecular Mass: 319.39862
• Monoisotopic Mass: 319.03368528
• SMILES: N1(C(=S)S/C(=C\C(=C/c2ccccc2)\C)/C1=O)CC(=O)O
• Canonical SMILES: C/C(=C/c1ccccc1)/C=C/1\SC(=S)N(C1=O)CC(=O)O
• InChI: InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7-,12-8-
• InChIKey: CHNUOJQWGUIOLD-NQXFEYKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5Z)-5-[(2Z)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• IUPAC Traditional name: [(5Z)-5-[(2Z)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• Synonyms: [5-(2-Methyl-3-phenyl-allylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid

Database IDs

• MDL Number: MFCD06660560
• PubChem SID: 164284694
• PubChem CID: 1201334

CALCULATED PROPERTIES

• Acid pKa: 3.6996162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4128873
• LogD (pH = 7.4): -0.093563095
• Log P: 3.212065
• Molar Refractivity: 89.7938 cm^3
• Polarizability: 34.027493 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%