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

• ChemBase ID: 71165
• Molecular Formular: C20H14N2O3S2
• Molecular Mass: 394.46676
• Monoisotopic Mass: 394.04458432
• SMILES: S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)/C=C\1/SC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C20H14N2O3S2/c1-25-13-7-8-16-14(9-13)15(11-21-16)17(23)10-18-19(24)22(20(26)27-18)12-5-3-2-4-6-12/h2-11,21H,1H3/b18-10+
• InChIKey: UDMCBNVBLYTYJC-VCHYOVAHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103554
• PubChem CID: 71299856

CALCULATED PROPERTIES

• Acid pKa: 12.2697735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.139792
• LogD (pH = 7.4): 4.1397867
• Log P: 4.1397924
• Molar Refractivity: 111.8001 cm^3
• Polarizability: 43.700382 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false