(αZ)-2-Amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-4-thiazoleacetic acid

C₁₃H₁₉N₃O₅SCAS 86299-47-0329.37 g/mol

Open in Covalent MOL file

Carboxylic acid Ester Oxime

Properties

Molecular formula: C₁₃H₁₉N₃O₅S
Molar mass: 329.37 g/mol
Exact mass: 329.1045 Da
Melting point: 178–179 °C
logP: 1.48Crippen estimate
Polar surface area: 124.8 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation82.6% of notifiers
H319 Causes serious eye irritation82.6% of notifiers
H335 May cause respiratory irritation82.6% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

86299-47-0

SMILES

CC(C)(C)OC(=O)C(C)(C)O/N=C(C(=O)O)c1csc(=N)[nH]1

InChIKey

FNRZBOJFRDVEOG-PXNMLYILSA-N

InChI

InChI=1S/C13H19N3O5S/c1-12(2,3)20-10(19)13(4,5)21-16-8(9(17)18)7-6-22-11(14)15-7/h6H,1-5H3,(H2,14,15)(H,17,18)/b16-8-

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Names and synonyms

5 names

4-Thiazoleacetic acid, 2-amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-, (αZ)-
4-Thiazoleacetic acid, 2-amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-, (Z)-
(Z)-(2-Aminothiazol-4-yl)-2-(2-tert-butoxycarbonyl-2-propoxyimino)acetic acid
(Z)-2-(2-Aminothiazol-4-yl)-2-[(1-tert-butoxycarbonyl-1-methylethoxy)imino]acetic acid
(alphaZ)-2-Amino-alpha-((2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy)imino)-4-thiazoleacetic acid

Work with (αZ)-2-Amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-4-thiazoleacetic acid

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

(alphaZ)-2-Amino-alpha-(methoxyimino)-4-thiazoleacetic acid65872-41-560 % similar 1,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate89604-92-257 % similar (αZ)-α-[[2-(1,1-Dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-[(triphenylmethyl)amino]-4-thiazoleacetic acid68672-66-251 % similar Aztreonam78110-38-046 % similar 2-Amino-α-oxo-4-thiazoleacetic acid73150-67-144 % similar Ethyl 2-(2-aminothiazole-4-yl)-2-(1-tert-butoxycarbonyl-1-methylethoxyimino)acetate86299-46-942 % similar Ceftazidime72558-82-841 % similar 2-[(2-Aminothiazol-4-yl)carboxymethyleneaminooxy]-2-methylpropionic acid80542-76-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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