ethyl 2-[(prop-2-en-1-yl)amino]-1,3-thiazole-4-carboxylate

• ChemBase ID: 263570
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(nc(sc1)NCC=C)C(=O)OCC
• Canonical SMILES: C=CCNc1scc(n1)C(=O)OCC
• InChI: InChI=1S/C9H12N2O2S/c1-3-5-10-9-11-7(6-14-9)8(12)13-4-2/h3,6H,1,4-5H2,2H3,(H,10,11)
• InChIKey: PFGIVCNFWXBOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(prop-2-en-1-yl)amino]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(prop-2-en-1-ylamino)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-(prop-2-en-1-ylamino)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD06251692
• PubChem SID: 164319480
• PubChem CID: 7171906

CALCULATED PROPERTIES

• Acid pKa: 14.546933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0664332
• LogD (pH = 7.4): 2.0664515
• Log P: 2.0664518
• Molar Refractivity: 56.4981 cm^3
• Polarizability: 20.856625 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.058

Product Information

• Purity: 95%