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

C₁₈H₂₁NO₄SCAS 161798-03-4347.43 g/mol

Open in Covalent MOL file

Aldehyde Ester Ether

Properties

Molecular formula: C₁₈H₂₁NO₄S
Molar mass: 347.43 g/mol
Exact mass: 347.1191 Da
logP: 4.14Crippen estimate
Polar surface area: 65.5 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

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 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate53715-64-354 % similar Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate161797-99-554 % similar 4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester175277-03-952 % similar Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate161798-02-351 % similar Febuxostat144060-53-751 % similar Ethyl 2,4-dimethylthiazole-5-carboxylate7210-77-743 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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