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

• ChemBase ID: 115937
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1c(n2cccc2)scc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)n1cccc1
• InChI: InChI=1S/C10H10N2O2S/c1-2-14-9(13)8-7-15-10(11-8)12-5-3-4-6-12/h3-7H,2H2,1H3
• InChIKey: SOHUIKMMDCMYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02678324
• PubChem SID: 162101155
• PubChem CID: 2728534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.110799
• LogD (pH = 7.4): 2.1108
• Log P: 2.1108
• Molar Refractivity: 66.894 cm^3
• Polarizability: 21.751968 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.061

Product Information

• Purity: 95%