ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate

• ChemBase ID: 287220
• Molecular Formular: C7H10N2O2S2
• Molecular Mass: 218.2965
• Monoisotopic Mass: 218.01836957
• SMILES: O=C(OCC)CSc1cnc(N)s1
• Canonical SMILES: CCOC(=O)CSc1cnc(s1)N
• InChI: InChI=1S/C7H10N2O2S2/c1-2-11-5(10)4-12-6-3-9-7(8)13-6/h3H,2,4H2,1H3,(H2,8,9)
• InChIKey: QRIYTBYTQBRMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate
• Synonyms: Ethyl 2-(2-aminothiazol-5-ylthio)acetate

Database IDs

• CAS Number: 859522-19-3
• PubChem SID: 180672751
• PubChem CID: 21455623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92173576
• LogD (pH = 7.4): 0.9505448
• Log P: 0.9509272
• Molar Refractivity: 53.1088 cm^3
• Polarizability: 20.531124 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.762568

PROPERTIES

Product Information

• Purity: 95+%; 98%