N-(4-bromophenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 36568
• Molecular Formular: C11H9BrN2O2S2
• Molecular Mass: 345.23536
• Monoisotopic Mass: 343.92888154
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(Br)cc1)S
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)CC1SC(=NC1=O)S
• InChI: InChI=1S/C11H9BrN2O2S2/c12-6-1-3-7(4-2-6)13-9(15)5-8-10(16)14-11(17)18-8/h1-4,8H,5H2,(H,13,15)(H,14,16,17)
• InChIKey: LAKNDSSREWJBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(4-bromophenyl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: N-(4-Bromophenyl)-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027843
• PubChem SID: 160999875
• PubChem CID: 25220251

CALCULATED PROPERTIES

• Acid pKa: 5.926701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.606691
• LogD (pH = 7.4): 1.7410319
• Log P: 2.7332578
• Molar Refractivity: 78.4177 cm^3
• Polarizability: 29.876972 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false