methyl 2-amino-5-benzyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 120928
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(c(sc(n1)N)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1Cc1ccccc1)N
• InChI: InChI=1S/C12H12N2O2S/c1-16-11(15)10-9(17-12(13)14-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,14)
• InChIKey: SYBQNCMETFYWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-benzyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-benzyl-1,3-thiazole-4-carboxylate
• Synonyms: methyl 2-amino-5-benzylthiazole-4-carboxylate

Database IDs

• PubChem SID: 162215281
• PubChem CID: 49767430

CALCULATED PROPERTIES

• Acid pKa: 16.77521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9002912
• LogD (pH = 7.4): 2.9009154
• Log P: 2.9009235
• Molar Refractivity: 66.7687 cm^3
• Polarizability: 25.059553 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true