chempirical

Ethyl 4-amino-2-(methylthio)-5-thiazolecarboxylate

C7H10N2O2S2CAS 39736-29-3218.29 g/mol

Open in Covalent MOL file
OOSSNH2N
EsterPrimary amineSulfide

Properties

Molecular formula
C7H10N2O2S2
Molar mass
218.29 g/mol
Exact mass
218.0184 Da
Melting point
100–102 °C
logP
1.62Crippen estimate
Polar surface area
65.2 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
3

Identifiers

CAS number
39736-29-3
SMILES
CCOC(=O)c1sc(SC)nc1N
InChIKey
WAFDSQXKSGGKCD-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O2S2/c1-3-11-6(10)4-5(8)9-7(12-2)13-4/h3,8H2,1-2H3

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Names and synonyms

3 names
  • 5-Thiazolecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
  • NSC 675697
  • 4-Amino-2-(methylsulfanyl)thiazole-5-carboxylic acid ethyl ester

Work with Ethyl 4-amino-2-(methylthio)-5-thiazolecarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 2,4-dimethyl-5-thiazolecarboxylate7210-77-746 % similar Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate4815-30-944 % similar Ethyl 1,6-dihydro-2-(methylthio)-6-oxo-5-pyrimidinecarboxylate53554-29-342 % similar Ethyl 4-methylthiazole-5-carboxylate20582-55-240 % similar Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate5909-24-040 % similar Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate4815-24-138 % similar Ethyl 2-amino-5-methylthiophene-3-carboxylate4815-32-138 % similar Diethyl 2,6-pyridinedicarboxylate15658-60-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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