(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 311149
• Molecular Formular: C13H12BrNO3S2
• Molecular Mass: 374.27328
• Monoisotopic Mass: 372.94419725
• SMILES: N1(C(=S)S/C(=C/c2c(c(cc(c2)Br)OC)O)/C1=O)CC
• Canonical SMILES: CCN1C(=S)S/C(=C/c2cc(Br)cc(c2O)OC)/C1=O
• InChI: InChI=1S/C13H12BrNO3S2/c1-3-15-12(17)10(20-13(15)19)5-7-4-8(14)6-9(18-2)11(7)16/h4-6,16H,3H2,1-2H3/b10-5+
• InChIKey: XCXMDMYJHGEQAC-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: (5E)-5-(5-bromo-2-hydroxy-3-methoxybenzylidene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one

Database IDs

• CAS Number: 359899-47-1
• MDL Number: MFCD01152484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6277397
• LogD (pH = 7.4): 3.6208234
• Log P: 3.6278286
• Molar Refractivity: 89.9241 cm^3
• Polarizability: 34.15214 Å^3
• Polar Surface Area: 49.77 Å^2