4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester

C₁₄H₁₂F₃NO₂SCAS 175277-03-9315.31 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₄H₁₂F₃NO₂S
Molar mass: 315.31 g/mol
Exact mass: 315.0541 Da
logP: 4.31Crippen estimate
Polar surface area: 39.2 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175277-03-9

SMILES

CCOC(=O)C1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)C

InChIKey

LPIXRQSYBTUXOQ-UHFFFAOYSA-N

InChI

InChI=1S/C14H12F3NO2S/c1-3-20-13(19)11-8(2)18-12(21-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,3H2,1-2H3

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Names and synonyms

1 names

Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

Work with 4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester

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 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate53715-64-371 % similar Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate161797-99-570 % similar 4-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolecarboxylic acid144059-86-963 % similar Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate161798-01-257 % similar Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate161798-02-356 % similar Ethyl 4-trifluoromethylbenzoate583-02-854 % similar Ethyl 2,4-dimethylthiazole-5-carboxylate7210-77-753 % similar Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate161798-03-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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