N-(5-bromo-1,3-thiazol-2-yl)-2-chloroacetamide

• ChemBase ID: 229396
• Molecular Formular: C5H4BrClN2OS
• Molecular Mass: 255.52006
• Monoisotopic Mass: 253.89162344
• SMILES: c1(sc(cn1)Br)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncc(s1)Br
• InChI: InChI=1S/C5H4BrClN2OS/c6-3-2-8-5(11-3)9-4(10)1-7/h2H,1H2,(H,8,9,10)
• InChIKey: DRUYVFJOLFMSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03966884
• PubChem SID: 164285306
• PubChem CID: 2392313

CALCULATED PROPERTIES

• Acid pKa: 10.563431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0260878
• LogD (pH = 7.4): 2.0258083
• Log P: 2.0260913
• Molar Refractivity: 47.1386 cm^3
• Polarizability: 18.14417 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.909

Product Information

• Purity: 95%