chempirical

Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate

C18H21NO4SCAS 161798-03-4347.43 g/mol

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OOSOON
AldehydeEsterEther

Properties

Molecular formula
C18H21NO4S
Molar mass
347.43 g/mol
Exact mass
347.1191 Da
logP
4.14Crippen estimate
Polar surface area
65.5 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
7

Identifiers

CAS number
161798-03-4
SMILES
CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C=O)c2)nc1C
InChIKey
AIQMFFCWDAIGNV-UHFFFAOYSA-N
InChI
InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3

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Names and synonyms

2 names
  • 5-Thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester
  • Ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate

Work with Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate

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-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate160844-75-771 % similar Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate161798-01-268 % similar Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate161797-99-554 % similar Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate161798-02-351 % similar Febuxostat144060-53-751 % similar Ethyl 2,4-dimethyl-5-thiazolecarboxylate7210-77-743 % similar Ethyl 4-methylthiazole-5-carboxylate20582-55-237 % similar Ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate18212-20-935 % similar

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

Elsewhere

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