N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloroacetamide

• ChemBase ID: 26859
• Molecular Formular: C11H8BrClN2OS
• Molecular Mass: 331.61602
• Monoisotopic Mass: 329.92292357
• SMILES: c1(nc(cs1)c1ccc(cc1)Br)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H8BrClN2OS/c12-8-3-1-7(2-4-8)9-6-17-11(14-9)15-10(16)5-13/h1-4,6H,5H2,(H,14,15,16)
• InChIKey: YGEOBADTQIURFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
• Synonyms: N-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00169990
• PubChem SID: 160990166
• PubChem CID: 791103

CALCULATED PROPERTIES

• Acid pKa: 10.5918045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8931677
• LogD (pH = 7.4): 3.892906
• Log P: 3.893171
• Molar Refractivity: 72.7429 cm^3
• Polarizability: 28.622606 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false