N-(5-bromo-4-ethyl-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 290379
• Molecular Formular: C7H9BrN2OS
• Molecular Mass: 249.12816
• Monoisotopic Mass: 247.96189592
• SMILES: CC(=O)Nc1nc(CC)c(Br)s1
• Canonical SMILES: CCc1nc(sc1Br)NC(=O)C
• InChI: InChI=1S/C7H9BrN2OS/c1-3-5-6(8)12-7(10-5)9-4(2)11/h3H2,1-2H3,(H,9,10,11)
• InChIKey: LODCKIISMKDQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-4-ethyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: N-(5-bromo-4-ethyl-1,3-thiazol-2-yl)acetamide
• Synonyms: N-(5-Bromo-4-ethylthiazol-2-yl)acetamide

Database IDs

• CAS Number: 1267904-60-8
• PubChem SID: 180675910
• PubChem CID: 54759077

CALCULATED PROPERTIES

• Acid pKa: 10.770196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3206513
• LogD (pH = 7.4): 2.3204777
• Log P: 2.3206537
• Molar Refractivity: 51.6038 cm^3
• Polarizability: 19.674295 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%