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

• ChemBase ID: 120927
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(c(sc(n1)N)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1CC(C)C)N
• InChI: InChI=1S/C9H14N2O2S/c1-5(2)4-6-7(8(12)13-3)11-9(10)14-6/h5H,4H2,1-3H3,(H2,10,11)
• InChIKey: ITSRZQHYKKOAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215280
• PubChem CID: 16412770

CALCULATED PROPERTIES

• Acid pKa: 17.001682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4977283
• LogD (pH = 7.4): 2.498695
• Log P: 2.498707
• Molar Refractivity: 55.8233 cm^3
• Polarizability: 21.02989 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true