methyl 2-amino-5-(pyridin-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 120969
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: c1(c(sc(n1)N)c1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1c1ccccn1)N
• InChI: InChI=1S/C10H9N3O2S/c1-15-9(14)7-8(16-10(11)13-7)6-4-2-3-5-12-6/h2-5H,1H3,(H2,11,13)
• InChIKey: JLXZZWAFJIVQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(pyridin-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(pyridin-2-yl)-1,3-thiazole-4-carboxylate
• Synonyms: methyl 2-amino-5-(pyridin-2-yl)thiazole-4-carboxylate

Database IDs

• PubChem SID: 162215322
• PubChem CID: 53271189

CALCULATED PROPERTIES

• Acid pKa: 16.014046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4884446
• LogD (pH = 7.4): 1.4887948
• Log P: 1.4887993
• Molar Refractivity: 59.4848 cm^3
• Polarizability: 23.764183 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true