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

• ChemBase ID: 228785
• Molecular Formular: C16H15NO3S2
• Molecular Mass: 333.4252
• Monoisotopic Mass: 333.04933535
• SMILES: N1(C(=S)S/C(=C\C(=C/c2ccccc2)\C)/C1=O)CCC(=O)O
• Canonical SMILES: C/C(=C/c1ccccc1)/C=C/1\SC(=S)N(C1=O)CCC(=O)O
• InChI: InChI=1S/C16H15NO3S2/c1-11(9-12-5-3-2-4-6-12)10-13-15(20)17(16(21)22-13)8-7-14(18)19/h2-6,9-10H,7-8H2,1H3,(H,18,19)/b11-9-,13-10-
• InChIKey: CVENVXMOOBHCIX-VYXXYXFFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660561
• PubChem SID: 164284695
• PubChem CID: 1201073

CALCULATED PROPERTIES

• Acid pKa: 4.246427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.174229
• LogD (pH = 7.4): 0.44774166
• Log P: 3.4490776
• Molar Refractivity: 94.4932 cm^3
• Polarizability: 35.86826 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%