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

• ChemBase ID: 191302
• Molecular Formular: C20H14N2O3S2
• Molecular Mass: 394.46676
• Monoisotopic Mass: 394.04458432
• SMILES: N1(C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O
• InChI: InChI=1S/C20H14N2O3S2/c1-25-19(24)12-6-8-14(9-7-12)22-18(23)17(27-20(22)26)10-13-11-21-16-5-3-2-4-15(13)16/h2-11,21H,1H3/b17-10-
• InChIKey: YXJDPSAFWRVQHI-YVLHZVERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247212
• PubChem CID: 5559432

CALCULATED PROPERTIES

• Acid pKa: 15.859918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.723702
• LogD (pH = 7.4): 4.723702
• Log P: 4.723702
• Molar Refractivity: 111.998 cm^3
• Polarizability: 43.772415 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds