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

• ChemBase ID: 71157
• Molecular Formular: C19H10Br2N2O3S2
• Molecular Mass: 538.2323
• Monoisotopic Mass: 535.84995819
• SMILES: S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cccc2)c1cc(c(c(c1)Br)O)Br
• Canonical SMILES: S=C1S/C(=C/C(=O)c2c[nH]c3c2cccc3)/C(=O)N1c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C19H10Br2N2O3S2/c20-12-5-9(6-13(21)17(12)25)23-18(26)16(28-19(23)27)7-15(24)11-8-22-14-4-2-1-3-10(11)14/h1-8,22,25H/b16-7+
• InChIKey: ADOMJBQDFDDWES-FRKPEAEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103548
• PubChem CID: 71299850

CALCULATED PROPERTIES

• Acid pKa: 5.997344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.412556
• LogD (pH = 7.4): 4.1931405
• Log P: 5.5314035
• Molar Refractivity: 122.5634 cm^3
• Polarizability: 47.3359 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false