ethyl 2-[2-(2-bromoacetamido)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 78972
• Molecular Formular: C9H11BrN2O3S
• Molecular Mass: 307.16424
• Monoisotopic Mass: 305.96737522
• SMILES: n1c(NC(=O)CBr)scc1CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)CBr
• InChI: InChI=1S/C9H11BrN2O3S/c1-2-15-8(14)3-6-5-16-9(11-6)12-7(13)4-10/h5H,2-4H2,1H3,(H,11,12,13)
• InChIKey: WLMKBTXBDLLFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(2-bromoacetamido)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(2-bromoacetamido)-1,3-thiazol-4-yl]acetate
• Synonyms: ethyl 2-{2-[(2-bromoacetyl)amino]-1,3-thiazol-4-yl}acetate

Database IDs

• MDL Number: MFCD00117387
• PubChem SID: 162043735
• PubChem CID: 2774508

CALCULATED PROPERTIES

• Acid pKa: 10.646843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8031354
• LogD (pH = 7.4): 1.802905
• Log P: 1.8031386
• Molar Refractivity: 63.7927 cm^3
• Polarizability: 24.192486 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true