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C₁₆H₁₆N₂O₃SCAS 144060-53-7316.38 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Nitrile

Properties

Molecular formula: C₁₆H₁₆N₂O₃S
Molar mass: 316.38 g/mol
Exact mass: 316.0882 Da
logP: 3.72Crippen estimate
Polar surface area: 83.2 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed88.2% of notifiers
H362 May cause harm to breast-fed children11.8% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure11.8% of notifiers
H413 May cause long lasting harmful effects to aquatic life17.6% of notifiers

Aggregated from 17 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P270, P273, P301+P317, P318, P319, P330, P501

Identifiers

CAS number

144060-53-7

SMILES

Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O

InChIKey

BQSJTQLCZDPROO-UHFFFAOYSA-N

InChI

InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all

5-Thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-
2-(3-Cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid
2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Adenuric
2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid
TEI 6720
TMX 67
2-(3-Cyano-4-isobutyloxyphenyl)-4-methyl-5-thiazolecarboxylic acid
FBX
Uloric
Feburic
Febugood
Febutaz
Zurig

Work with Febuxostat

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-thiazolecarboxylate160844-75-773 % similar Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate161798-03-451 % similar Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate161798-02-350 % similar 4-Methyl-2-phenyl-thiazole-5-carboxylic acid33763-20-150 % similar 4-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolecarboxylic acid144059-86-945 % similar 4-Methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid39091-01-544 % similar 3-Cyano-4-(1-methylethoxy)benzoic acid258273-31-340 % similar Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate161797-99-536 % similar

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

Same formula

Ammonium 8-anilinonaphthalene-1-sulfonate28836-03-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook