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

• ChemBase ID: 228786
• Molecular Formular: C17H17NO3S2
• Molecular Mass: 347.45178
• Monoisotopic Mass: 347.06498541
• SMILES: N1(C(=S)S/C(=C\C(=C/c2ccccc2)\C)/C1=O)CCCC(=O)O
• Canonical SMILES: C/C(=C/c1ccccc1)/C=C/1\SC(=S)N(C1=O)CCCC(=O)O
• InChI: InChI=1S/C17H17NO3S2/c1-12(10-13-6-3-2-4-7-13)11-14-16(21)18(17(22)23-14)9-5-8-15(19)20/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,19,20)/b12-10-,14-11-
• InChIKey: CEKGMWZDBWCZMS-CIRQKMMASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660562
• PubChem SID: 164284696
• PubChem CID: 1622303

CALCULATED PROPERTIES

• Acid pKa: 4.1116657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3351245
• LogD (pH = 7.4): 0.6461692
• Log P: 3.7377388
• Molar Refractivity: 99.2482 cm^3
• Polarizability: 37.709923 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%