ethyl 2-(benzylamino)-1,3-thiazole-5-carboxylate

• ChemBase ID: 83123
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: s1c(cnc1NCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(s1)NCc1ccccc1
• InChI: InChI=1S/C13H14N2O2S/c1-2-17-12(16)11-9-15-13(18-11)14-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,15)
• InChIKey: HRPUUSIPGYVPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzylamino)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(benzylamino)-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-(benzylamino)-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 342394-00-7
• MDL Number: MFCD03086199
• PubChem SID: 162070242
• PubChem CID: 2779643

CALCULATED PROPERTIES

• Acid pKa: 13.680283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0062034
• LogD (pH = 7.4): 3.0062633
• Log P: 3.0062642
• Molar Refractivity: 72.1041 cm^3
• Polarizability: 26.973274 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true