ethyl 2-(2-chloroacetamido)-1,3-thiazole-4-carboxylate

• ChemBase ID: 84701
• Molecular Formular: C8H9ClN2O3S
• Molecular Mass: 248.68666
• Monoisotopic Mass: 248.00224084
• SMILES: n1c(NC(=O)CCl)scc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)CCl
• InChI: InChI=1S/C8H9ClN2O3S/c1-2-14-7(13)5-4-15-8(10-5)11-6(12)3-9/h4H,2-3H2,1H3,(H,10,11,12)
• InChIKey: YVMHCXJKIVZFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-[(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD01313777
• PubChem SID: 162071817
• PubChem CID: 2794859

CALCULATED PROPERTIES

• Acid pKa: 10.555946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6374744
• LogD (pH = 7.4): 1.63719
• Log P: 1.637478
• Molar Refractivity: 56.7578 cm^3
• Polarizability: 21.363024 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true