ethyl 4-methyl-2-[(6-methylpyridin-3-yl)oxy]-1,3-thiazole-5-carboxylate

• ChemBase ID: 57552
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: n1c(Oc2cnc(cc2)C)sc(c1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)Oc1ccc(nc1)C
• InChI: InChI=1S/C13H14N2O3S/c1-4-17-12(16)11-9(3)15-13(19-11)18-10-6-5-8(2)14-7-10/h5-7H,4H2,1-3H3
• InChIKey: CDSFGMQCCFHPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-[(6-methylpyridin-3-yl)oxy]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-[(6-methylpyridin-3-yl)oxy]-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-methyl-2-[(6-methylpyridin-3-yl)oxy]-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD13248692
• PubChem SID: 162062315
• PubChem CID: 46318255

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2265737
• LogD (pH = 7.4): 2.352478
• Log P: 2.354368
• Molar Refractivity: 70.5646 cm^3
• Polarizability: 27.420898 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false