bis(methyl 3-ethoxy-1,2-thiazole-5-carboxylate)

• ChemBase ID: 173706
• Molecular Formular: C14H18N2O6S2
• Molecular Mass: 374.43252
• Monoisotopic Mass: 374.06062831
• SMILES: n1c(cc(s1)C(=O)OC)OCC.c1c(nsc1C(=O)OC)OCC
• Canonical SMILES: CCOc1nsc(c1)C(=O)OC.CCOc1nsc(c1)C(=O)OC
• InChI: InChI=1S/2C7H9NO3S/c2*1-3-11-6-4-5(12-8-6)7(9)10-2/h2*4H,3H2,1-2H3
• InChIKey: KKTVDAHNZMHNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methyl 3-ethoxy-1,2-thiazole-5-carboxylate)
• IUPAC Traditional name: bis(methyl 3-ethoxy-1,2-thiazole-5-carboxylate)
• Synonyms: 3-Ethoxy-5-isothiazolecarboxylic Acid Methyl Ester; Methyl-3-ethoxyisothiazole-5-carboxylate

Database IDs

• CAS Number: 170953-74-9
• PubChem SID: 164229616
• PubChem CID: 71750344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8723698
• LogD (pH = 7.4): 1.8723699
• Log P: 1.8723699
• Molar Refractivity: 45.3337 cm^3
• Polarizability: 17.050215 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate
• Apperance: Off-White to Tan Solid
• Melting Point: 42-44°C

DETAILS

Toronto Research Chemicals - M304780

Synthesis and receptor binding of 5-(amino[3H]2methyl)-3-isothiazolol ([3H]thiomuscimol), a specific GABAA agonist photoaffinity label.

REFERENCES

• Frolund, B., et al.: J. Labelled Compounds Radiopharm., 36, 877 (1995)