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

• ChemBase ID: 262082
• Molecular Formular: C11H15ClN2O3S
• Molecular Mass: 290.7664
• Monoisotopic Mass: 290.04919103
• SMILES: c1(nc(CC(=O)OCC)cs1)NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1scc(n1)CC(=O)OCC
• InChI: InChI=1S/C11H15ClN2O3S/c1-2-17-10(16)6-8-7-18-11(13-8)14-9(15)4-3-5-12/h7H,2-6H2,1H3,(H,13,14,15)
• InChIKey: JZQDNWSITRXIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(4-chlorobutanamido)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(4-chlorobutanamido)-1,3-thiazol-4-yl]acetate
• Synonyms: ethyl 2-[2-(4-chlorobutanamido)-1,3-thiazol-4-yl]acetate

Database IDs

• MDL Number: MFCD00249874
• PubChem SID: 164317992
• PubChem CID: 45791967

CALCULATED PROPERTIES

• Acid pKa: 10.769509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1433148
• LogD (pH = 7.4): 2.1431413
• Log P: 2.1433175
• Molar Refractivity: 70.2636 cm^3
• Polarizability: 26.800682 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.525

Product Information

• Purity: 95%