benzyl N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate

• ChemBase ID: 802524
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: N(C(=O)OCc1ccccc1)[C@H](C(=O)c1sccn1)C
• Canonical SMILES: O=C(N[C@H](C(=O)c1nccs1)C)OCc1ccccc1
• InChI: InChI=1S/C14H14N2O3S/c1-10(12(17)13-15-7-8-20-13)16-14(18)19-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,16,18)/t10-/m0/s1
• InChIKey: ONRFUOLFRANBQX-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
• Synonyms: BENZYL [(1S)-1-METHYL-2-OXO-2-(1,3-THIAZOL-2-YL)ETHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.747895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3744726
• LogD (pH = 7.4): 2.3744745
• Log P: 2.3744762
• Molar Refractivity: 74.68 cm^3
• Polarizability: 28.92338 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%