Methyl 2-(4-oxo-2-thioxothiazolidin-3-yl)acetate - CAS 149789-77-5
Catalog: |
BB059184 |
Product Name: |
Methyl 2-(4-oxo-2-thioxothiazolidin-3-yl)acetate |
CAS: |
149789-77-5 |
Synonyms: |
Methyl 3-rhodanineacetate; N-(Methoxycarbonylmethyl)rhodanine; Rhodanine-3-acetic Acid Methyl Ester |
IUPAC Name: | methyl 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate |
Description: | Methyl 2-(4-oxo-2-thioxothiazolidin-3-yl)acetate is an intermediate of Epalrestat (E565300). Epalrestat is an aldose reductase inhibitor used in the treatment of diabetic neuropathy. |
Molecular Weight: | 205.25 |
Molecular Formula: | C6H7NO3S2 |
Canonical SMILES: | COC(=O)CN1C(=O)CSC1=S |
InChI: | InChI=1S/C6H7NO3S2/c1-10-5(9)2-7-4(8)3-12-6(7)11/h2-3H2,1H3 |
InChI Key: | IQPKPVIMMTUWNT-UHFFFAOYSA-N |
References: | Terashima, H., et al. J. Pharmacol. Exp. Ther., 229, 226 (1983), Kikkawa, R., et al. Diabetologia, 24, 290 (1983), Kojima, K., et al. Jpn. J. Ophthalmol., 29, 99 (1985),. |
Complexity: | 241 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 204.98673543 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.98673543 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 104Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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