4,5-diethyl 2-methyl-1,3-thiazole-4,5-dicarboxylate

• ChemBase ID: 180544
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: s1c(nc(c1C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1sc(nc1C(=O)OCC)C
• InChI: InChI=1S/C10H13NO4S/c1-4-14-9(12)7-8(10(13)15-5-2)16-6(3)11-7/h4-5H2,1-3H3
• InChIKey: AYIRUTZHPSMMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethyl 2-methyl-1,3-thiazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-diethyl 2-methyl-1,3-thiazole-4,5-dicarboxylate
• Synonyms: 4,5-Thiazoledicarboxylicacid, 2-methyl-, 4,5-diethyl ester

Database IDs

• CAS Number: 18903-17-8
• PubChem SID: 164236454
• PubChem CID: 2769386

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7939628
• LogD (pH = 7.4): 1.793963
• Log P: 1.793963
• Molar Refractivity: 58.667 cm^3
• Polarizability: 22.582499 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true