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

• ChemBase ID: 254584
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: c1(N2C(=O)CCC2)sc(c(n1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)N1CCCC1=O
• InChI: InChI=1S/C11H14N2O3S/c1-3-16-10(15)9-7(2)12-11(17-9)13-6-4-5-8(13)14/h3-6H2,1-2H3
• InChIKey: XYNJSLOFSAJMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863315
• PubChem SID: 164310494
• PubChem CID: 598907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2691625
• LogD (pH = 7.4): 1.2691625
• Log P: 1.2691625
• Molar Refractivity: 62.7634 cm^3
• Polarizability: 24.113333 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.004

Product Information

• Purity: 95%