(2S)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

• ChemBase ID: 181824
• Molecular Formular: C16H17NO4S2
• Molecular Mass: 351.44048
• Monoisotopic Mass: 351.05990003
• SMILES: N1(C(=S)S/C(=C/c2ccc(cc2)OC)/C1=O)[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C\1/SC(=S)N(C1=O)[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C16H17NO4S2/c1-9(2)13(15(19)20)17-14(18)12(23-16(17)22)8-10-4-6-11(21-3)7-5-10/h4-9,13H,1-3H3,(H,19,20)/b12-8+/t13-/m0/s1
• InChIKey: XVLRPVRCGVMPQH-RPHSKFLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164237734
• PubChem CID: 1551820

CALCULATED PROPERTIES

• Acid pKa: 3.709173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9501315
• LogD (pH = 7.4): 0.43832162
• Log P: 3.740076
• Molar Refractivity: 95.1459 cm^3
• Polarizability: 36.79332 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds