4-[(5E)-5-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile

• ChemBase ID: 71161
• Molecular Formular: C21H13N3O3S2
• Molecular Mass: 419.47622
• Monoisotopic Mass: 419.03983329
• SMILES: S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cc(cc2)OC)c1ccc(cc1)C#N
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)/C=C\1/SC(=S)N(C1=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H13N3O3S2/c1-27-14-6-7-17-15(8-14)16(11-23-17)18(25)9-19-20(26)24(21(28)29-19)13-4-2-12(10-22)3-5-13/h2-9,11,23H,1H3/b19-9+
• InChIKey: XPZXPCRHPKKDPF-DJKKODMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5E)-5-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile
• IUPAC Traditional name: 4-[(5E)-5-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile
• Synonyms: 4-{5-[2-(5-Methoxy-1H-indol-3-yl)-2-oxo-ethylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-benzonitrile

Database IDs

• PubChem SID: 162103551
• PubChem CID: 71299853

CALCULATED PROPERTIES

• Acid pKa: 12.268823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9958885
• LogD (pH = 7.4): 3.995883
• Log P: 3.9958885
• Molar Refractivity: 117.5217 cm^3
• Polarizability: 45.52052 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false