(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 311821
• Molecular Formular: C11H8BrNO4S
• Molecular Mass: 330.15452
• Monoisotopic Mass: 328.93574074
• SMILES: N1C(=O)S/C(=C/c2cc(c(c(c2)OC)O)Br)/C1=O
• Canonical SMILES: COc1cc(/C=C\2/SC(=O)NC2=O)cc(c1O)Br
• InChI: InChI=1S/C11H8BrNO4S/c1-17-7-3-5(2-6(12)9(7)14)4-8-10(15)13-11(16)18-8/h2-4,14H,1H3,(H,13,15,16)/b8-4+
• InChIKey: USTNBZBSUSGXFL-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• Synonyms: (5E)-5-(3-bromo-4-hydroxy-5-methoxybenzylidene)-1,3-thiazolidine-2,4-dione

Database IDs

• CAS Number: 58215-62-6
• MDL Number: MFCD02108942

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.154009
• LogD (pH = 7.4): 1.9326633
• Log P: 2.157475
• Molar Refractivity: 72.2879 cm^3
• Polarizability: 27.316711 Å^3
• Polar Surface Area: 75.63 Å^2