ethyl 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylate

• ChemBase ID: 37557
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: s1cc(nc1NC(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O4S/c1-5-16-8(14)7-6-18-9(12-7)13-10(15)17-11(2,3)4/h6H,5H2,1-4H3,(H,12,13,15)
• InChIKey: CSKBQHOSNPFIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 302964-01-8
• MDL Number: MFCD09908086
• PubChem SID: 161000864
• PubChem CID: 22280595

CALCULATED PROPERTIES

• Acid pKa: 12.082706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7733848
• LogD (pH = 7.4): 2.7733765
• Log P: 2.773385
• Molar Refractivity: 67.4338 cm^3
• Polarizability: 25.64428 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false