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

• ChemBase ID: 191428
• Molecular Formular: C17H16N2O3S2
• Molecular Mass: 360.45054
• Monoisotopic Mass: 360.06023438
• SMILES: N1(C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)C(C(=O)O)CCC
• Canonical SMILES: CCCC(N1C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)C(=O)O
• InChI: InChI=1S/C17H16N2O3S2/c1-2-5-13(16(21)22)19-15(20)14(24-17(19)23)8-10-9-18-12-7-4-3-6-11(10)12/h3-4,6-9,13,18H,2,5H2,1H3,(H,21,22)/b14-8-
• InChIKey: NWQSFOUKECDTIE-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]pentanoic acid
• IUPAC Traditional name: 2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

Database IDs

• PubChem SID: 164247338
• PubChem CID: 5804776

CALCULATED PROPERTIES

• Acid pKa: 3.8948944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4654884
• LogD (pH = 7.4): 0.8598837
• Log P: 4.076105
• Molar Refractivity: 99.8986 cm^3
• Polarizability: 39.471085 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds