(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(methylsulfanyl)-4,5-dihydro-1,3-thiazol-5-one

• ChemBase ID: 311700
• Molecular Formular: C12H10BrNO2S2
• Molecular Mass: 344.2473
• Monoisotopic Mass: 342.93363257
• SMILES: S1C(=N/C(=C\c2cc(c(cc2)OC)Br)/C1=O)SC
• Canonical SMILES: CSC1=N/C(=C\c2ccc(c(c2)Br)OC)/C(=O)S1
• InChI: InChI=1S/C12H10BrNO2S2/c1-16-10-4-3-7(5-8(10)13)6-9-11(15)18-12(14-9)17-2/h3-6H,1-2H3/b9-6-
• InChIKey: WEBQBZVQQKVABN-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(methylsulfanyl)-4,5-dihydro-1,3-thiazol-5-one
• IUPAC Traditional name: (4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(methylsulfanyl)-1,3-thiazol-5-one
• Synonyms: (4Z)-4-(3-bromo-4-methoxybenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one

Database IDs

• CAS Number: 430464-08-7
• MDL Number: MFCD02377460

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.414501
• LogD (pH = 7.4): 4.414501
• Log P: 4.414501
• Molar Refractivity: 81.6067 cm^3
• Polarizability: 30.971596 Å^3
• Polar Surface Area: 38.66 Å^2