Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate

C₁₈H₂₀N₂O₃SCAS 160844-75-7344.43 g/mol

Open in Covalent MOL file

Ester Ether Nitrile

Properties

Molecular formula: C₁₈H₂₀N₂O₃S
Molar mass: 344.43 g/mol
Exact mass: 344.1195 Da
logP: 4.20Crippen estimate
Polar surface area: 72.2 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 6

Hazards

Warning

H302 Harmful if swallowed20% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation40% of notifiers
H319 Causes serious eye irritation40% of notifiers
H332 Harmful if inhaled20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

160844-75-7

SMILES

CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C

InChIKey

OGAZOYHQFBSRMC-UHFFFAOYSA-N

InChI

InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3

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Names and synonyms

3 names

5-Thiazolecarboxylic acid, 2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-, ethyl ester
5-Thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester
Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate

Work with Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-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

Febuxostat144060-53-773 % similar Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate161798-03-471 % similar Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate161798-02-369 % similar Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate53715-64-356 % similar Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate161797-99-553 % similar 4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester175277-03-951 % similar Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate161798-01-251 % similar Ethyl 2,4-dimethylthiazole-5-carboxylate7210-77-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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