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

• ChemBase ID: 71156
• Molecular Formular: C20H12Br2N2O4S2
• Molecular Mass: 568.25828
• Monoisotopic Mass: 565.86052287
• SMILES: S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cc(cc2)OC)c1cc(c(c(c1)Br)O)Br
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)/C=C\1/SC(=S)N(C1=O)c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C20H12Br2N2O4S2/c1-28-10-2-3-15-11(6-10)12(8-23-15)16(25)7-17-19(27)24(20(29)30-17)9-4-13(21)18(26)14(22)5-9/h2-8,23,26H,1H3/b17-7+
• InChIKey: FEWKKHJTZIQIGC-REZTVBANSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103578
• PubChem CID: 71299872

CALCULATED PROPERTIES

• Acid pKa: 5.9973445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.254885
• LogD (pH = 7.4): 4.0354714
• Log P: 5.373732
• Molar Refractivity: 129.0266 cm^3
• Polarizability: 49.891895 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false