benzyl N-[(1S)-1-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]ethyl]carbamate

• ChemBase ID: 188450
• Molecular Formular: C20H19N3O3S
• Molecular Mass: 381.44816
• Monoisotopic Mass: 381.11471248
• SMILES: c1(nc(cs1)c1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)Nc1scc(n1)c1ccccc1)C)OCc1ccccc1
• InChI: InChI=1S/C20H19N3O3S/c1-14(21-20(25)26-12-15-8-4-2-5-9-15)18(24)23-19-22-17(13-27-19)16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H,21,25)(H,22,23,24)/t14-/m0/s1
• InChIKey: KBPNBGORDWFPDF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-1-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]ethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-1-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]ethyl]carbamate

Database IDs

• PubChem SID: 164244360
• PubChem CID: 1103585

CALCULATED PROPERTIES

• Acid pKa: 10.5595875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.394316
• LogD (pH = 7.4): 4.3940344
• Log P: 4.39432
• Molar Refractivity: 103.9005 cm^3
• Polarizability: 40.95477 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds