(5E)-3-(1,3-benzothiazol-6-yl)-5-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 71167
• Molecular Formular: C21H13N3O3S3
• Molecular Mass: 451.54122
• Monoisotopic Mass: 451.01190429
• SMILES: S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cc(cc2)OC)c1ccc2c(c1)scn2
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)/C=C\1/SC(=S)N(C1=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C21H13N3O3S3/c1-27-12-3-5-15-13(7-12)14(9-22-15)17(25)8-19-20(26)24(21(28)30-19)11-2-4-16-18(6-11)29-10-23-16/h2-10,22H,1H3/b19-8+
• InChIKey: RARAMWMXUKJDGX-UFWORHAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(1,3-benzothiazol-6-yl)-5-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: (5E)-3-(1,3-benzothiazol-6-yl)-5-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 3-Benzothiazol-6-yl-5-[2-(5-methoxy-1H-indol-3-yl)-2-oxo-ethylidene]-2-thioxo-thiazolidin-4-one

Database IDs

• PubChem SID: 162103555
• PubChem CID: 71299857

CALCULATED PROPERTIES

• Acid pKa: 12.268043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.279891
• LogD (pH = 7.4): 4.280011
• Log P: 4.2800183
• Molar Refractivity: 122.8708 cm^3
• Polarizability: 48.98642 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false