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

• ChemBase ID: 71160
• Molecular Formular: C20H11N3O2S3
• Molecular Mass: 421.51524
• Monoisotopic Mass: 421.00133961
• SMILES: S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cccc2)c1ccc2c(c1)scn2
• Canonical SMILES: S=C1S/C(=C/C(=O)c2c[nH]c3c2cccc3)/C(=O)N1c1ccc2c(c1)scn2
• InChI: InChI=1S/C20H11N3O2S3/c24-16(13-9-21-14-4-2-1-3-12(13)14)8-18-19(25)23(20(26)28-18)11-5-6-15-17(7-11)27-10-22-15/h1-10,21H/b18-8+
• InChIKey: HZNZKRZQNNFQMY-QGMBQPNBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103550
• PubChem CID: 71299852

CALCULATED PROPERTIES

• Acid pKa: 12.101445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4375625
• LogD (pH = 7.4): 4.43768
• Log P: 4.4376893
• Molar Refractivity: 116.4076 cm^3
• Polarizability: 46.482567 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false