methyl 2-(2-{[(benzyloxy)carbonyl]amino}-1,3-thiazol-4-yl)acetate

• ChemBase ID: 291189
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: O=C(OC)Cc1csc(NC(=O)OCc2ccccc2)n1
• Canonical SMILES: COC(=O)Cc1csc(n1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H14N2O4S/c1-19-12(17)7-11-9-21-13(15-11)16-14(18)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16,18)
• InChIKey: UKRDTJGASAPTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103053-97-0
• MDL Number: MFCD12911602
• PubChem SID: 180676720
• PubChem CID: 14121877

CALCULATED PROPERTIES

• Acid pKa: 12.1126375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0672393
• LogD (pH = 7.4): 3.0672476
• Log P: 3.067256
• Molar Refractivity: 77.5436 cm^3
• Polarizability: 29.653996 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%