ethyl 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 240106
• Molecular Formular: C7H10N2O2S2
• Molecular Mass: 218.2965
• Monoisotopic Mass: 218.01836957
• SMILES: c1(c(nc(s1)SC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1N)SC
• InChI: InChI=1S/C7H10N2O2S2/c1-3-11-6(10)4-5(8)9-7(12-2)13-4/h3,8H2,1-2H3
• InChIKey: WAFDSQXKSGGKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 4-amino-2-(methylthio)-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 39736-29-3
• MDL Number: MFCD01830310
• PubChem SID: 164296016
• PubChem CID: 384908

CALCULATED PROPERTIES

• Acid pKa: 16.242764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.852761
• LogD (pH = 7.4): 2.8527617
• Log P: 2.8527617
• Molar Refractivity: 55.0705 cm^3
• Polarizability: 20.529154 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%