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

• ChemBase ID: 115938
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(sc(c(n1)C)C(=O)OCC)n1cccc1
• Canonical SMILES: CCOC(=O)c1sc(nc1C)n1cccc1
• InChI: InChI=1S/C11H12N2O2S/c1-3-15-10(14)9-8(2)12-11(16-9)13-6-4-5-7-13/h4-7H,3H2,1-2H3
• InChIKey: WZMFHZGFBDLDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01571301
• PubChem SID: 162102165
• PubChem CID: 2744290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6354976
• LogD (pH = 7.4): 2.6355
• Log P: 2.6355
• Molar Refractivity: 71.6416 cm^3
• Polarizability: 23.50669 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.724

Product Information

• Purity: 95%