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

• ChemBase ID: 311693
• Molecular Formular: C11H8BrNOS2
• Molecular Mass: 314.22132
• Monoisotopic Mass: 312.92306788
• SMILES: S1C(=N/C(=C\c2cc(Br)ccc2)/C1=O)SC
• Canonical SMILES: CSC1=N/C(=C\c2cccc(c2)Br)/C(=O)S1
• InChI: InChI=1S/C11H8BrNOS2/c1-15-11-13-9(10(14)16-11)6-7-3-2-4-8(12)5-7/h2-6H,1H3/b9-6-
• InChIKey: HDNRVWJIEICSRK-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 430458-93-8
• MDL Number: MFCD02377267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5721726
• LogD (pH = 7.4): 4.5721726
• Log P: 4.5721726
• Molar Refractivity: 75.1435 cm^3
• Polarizability: 28.410461 Å^3
• Polar Surface Area: 29.43 Å^2