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

• ChemBase ID: 191524
• Molecular Formular: C17H16N2O3S3
• Molecular Mass: 392.51554
• Monoisotopic Mass: 392.03230538
• SMILES: N1(C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)C(C(=O)O)CCSC
• Canonical SMILES: CSCCC(N1C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)C(=O)O
• InChI: InChI=1S/C17H16N2O3S3/c1-24-7-6-13(16(21)22)19-15(20)14(25-17(19)23)8-10-9-18-12-5-3-2-4-11(10)12/h2-5,8-9,13,18H,6-7H2,1H3,(H,21,22)/b14-8-
• InChIKey: YUCQBHBKHAPHQU-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247434
• PubChem CID: 5925130

CALCULATED PROPERTIES

• Acid pKa: 3.8607957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1169393
• LogD (pH = 7.4): 0.5270384
• Log P: 3.7604425
• Molar Refractivity: 107.8623 cm^3
• Polarizability: 42.530045 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds