benzyl N-[(2-amino-1,3-thiazol-4-yl)methyl]carbamate

• ChemBase ID: 799463
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: N(C(=O)OCc1ccccc1)Cc1nc(sc1)N
• Canonical SMILES: O=C(OCc1ccccc1)NCc1csc(n1)N
• InChI: InChI=1S/C12H13N3O2S/c13-11-15-10(8-18-11)6-14-12(16)17-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,15)(H,14,16)
• InChIKey: USFFOACLTPUXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2-amino-1,3-thiazol-4-yl)methyl]carbamate
• IUPAC Traditional name: benzyl N-[(2-amino-1,3-thiazol-4-yl)methyl]carbamate
• Synonyms: benzyl (2-aminothiazol-4-yl)methylcarbamate

CALCULATED PROPERTIES

• Acid pKa: 13.605552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8261818
• LogD (pH = 7.4): 1.856808
• Log P: 1.8572139
• Molar Refractivity: 69.0713 cm^3
• Polarizability: 26.288969 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%