methyl 2-(2-chloroacetamido)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 27027
• Molecular Formular: C8H9ClN2O3S
• Molecular Mass: 248.68666
• Monoisotopic Mass: 248.00224084
• SMILES: c1(sc(nc1C)NC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1sc(c(n1)C)C(=O)OC
• InChI: InChI=1S/C8H9ClN2O3S/c1-4-6(7(13)14-2)15-8(10-4)11-5(12)3-9/h3H2,1-2H3,(H,10,11,12)
• InChIKey: LERXBCQPIAOSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Methyl 2-[(chloroacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 6125-36-6
• MDL Number: MFCD03392196
• PubChem SID: 160990334
• PubChem CID: 4525626

CALCULATED PROPERTIES

• Acid pKa: 10.457095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3586248
• LogD (pH = 7.4): 1.3582677
• Log P: 1.3586293
• Molar Refractivity: 56.7568 cm^3
• Polarizability: 21.290825 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false