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

• ChemBase ID: 121024
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(c(sc(n1)C)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C(C)C)C
• InChI: InChI=1S/C9H13NO2S/c1-5(2)8-7(9(11)12-4)10-6(3)13-8/h5H,1-4H3
• InChIKey: MKJCOXGLPJXAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-5-(propan-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 5-isopropyl-2-methyl-1,3-thiazole-4-carboxylate
• Synonyms: methyl 5-isopropyl-2-methylthiazole-4-carboxylate

Database IDs

• PubChem SID: 162215377
• PubChem CID: 71308032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.321849
• LogD (pH = 7.4): 2.321879
• Log P: 2.3218791
• Molar Refractivity: 51.4123 cm^3
• Polarizability: 19.797602 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true