(2S)-2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

• ChemBase ID: 181473
• Molecular Formular: C15H12N2O3S2
• Molecular Mass: 332.39738
• Monoisotopic Mass: 332.02893425
• SMILES: N1(C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)[C@H](C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H](N1C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)C
• InChI: InChI=1S/C15H12N2O3S2/c1-8(14(19)20)17-13(18)12(22-15(17)21)6-9-7-16-11-5-3-2-4-10(9)11/h2-8,16H,1H3,(H,19,20)/b12-6-/t8-/m0/s1
• InChIKey: HPDSJPINDQZMIO-QJZKUFFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

Database IDs

• PubChem SID: 164237383
• PubChem CID: 6865255

CALCULATED PROPERTIES

• Acid pKa: 3.786714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3939856
• LogD (pH = 7.4): -0.15941937
• Log P: 3.1090143
• Molar Refractivity: 90.7736 cm^3
• Polarizability: 35.785683 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds