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

• ChemBase ID: 71163
• Molecular Formular: C20H11N3O2S2
• Molecular Mass: 389.45024
• Monoisotopic Mass: 389.02926861
• SMILES: S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cccc2)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)N1C(=S)S/C(=C/C(=O)c2c[nH]c3c2cccc3)/C1=O
• InChI: InChI=1S/C20H11N3O2S2/c21-10-12-5-7-13(8-6-12)23-19(25)18(27-20(23)26)9-17(24)15-11-22-16-4-2-1-3-14(15)16/h1-9,11,22H/b18-9+
• InChIKey: DGUJHESWCOFPJQ-GIJQJNRQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103552
• PubChem CID: 71299854

CALCULATED PROPERTIES

• Acid pKa: 12.102219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1535597
• LogD (pH = 7.4): 4.153552
• Log P: 4.1535597
• Molar Refractivity: 111.0585 cm^3
• Polarizability: 43.0161 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false