methyl 2-[2-(2-chloroacetamido)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 231510
• Molecular Formular: C8H9ClN2O3S
• Molecular Mass: 248.68666
• Monoisotopic Mass: 248.00224084
• SMILES: c1(nc(CC(=O)OC)cs1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)CC(=O)OC
• InChI: InChI=1S/C8H9ClN2O3S/c1-14-7(13)2-5-4-15-8(10-5)11-6(12)3-9/h4H,2-3H2,1H3,(H,10,11,12)
• InChIKey: FGTQVOQSRPCNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(2-chloroacetamido)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: methyl 2-[2-(2-chloroacetamido)-1,3-thiazol-4-yl]acetate
• Synonyms: methyl {2-[(chloroacetyl)amino]-1,3-thiazol-4-yl}acetate

Database IDs

• MDL Number: MFCD03973120
• PubChem SID: 164287420
• PubChem CID: 2414268

CALCULATED PROPERTIES

• Acid pKa: 10.598572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2608318
• LogD (pH = 7.4): 1.2605743
• Log P: 1.2608354
• Molar Refractivity: 56.0606 cm^3
• Polarizability: 21.366768 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.688

Product Information

• Purity: 95%