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

• ChemBase ID: 58720
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: c1(sc(c(n1)C)C(=O)OCC)N1CCCC1
• Canonical SMILES: CCOC(=O)c1sc(nc1C)N1CCCC1
• InChI: InChI=1S/C11H16N2O2S/c1-3-15-10(14)9-8(2)12-11(16-9)13-6-4-5-7-13/h3-7H2,1-2H3
• InChIKey: TTXFULTVAWSAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14756688
• PubChem SID: 162063483
• PubChem CID: 20855129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4542167
• LogD (pH = 7.4): 2.4542243
• Log P: 2.4542243
• Molar Refractivity: 63.8588 cm^3
• Polarizability: 23.973755 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false