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

• ChemBase ID: 71154
• Molecular Formular: C20H14N2O2S2
• Molecular Mass: 378.46736
• Monoisotopic Mass: 378.0496697
• SMILES: S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=S)S/C(=C/C(=O)c2c[nH]c3c2cccc3)/C1=O
• InChI: InChI=1S/C20H14N2O2S2/c1-12-6-8-13(9-7-12)22-19(24)18(26-20(22)25)10-17(23)15-11-21-16-5-3-2-4-14(15)16/h2-11,21H,1H3/b18-10+
• InChIKey: YNYCALCDKVRFJJ-VCHYOVAHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103546
• PubChem CID: 71299848

CALCULATED PROPERTIES

• Acid pKa: 12.104497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.810885
• LogD (pH = 7.4): 4.8108773
• Log P: 4.810885
• Molar Refractivity: 110.3781 cm^3
• Polarizability: 42.970036 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false