chempirical

(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
OOONOOHSNHHN
Carboxylic acidEsterOxime

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 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
5

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

4 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

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

(Αz)-2-amino-α-(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 Ceftazidime72558-82-841 % similar Ceftazidime dihydrochloride73547-70-340 % similar Ceftazidime pentahydrate78439-06-240 % similar

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

Elsewhere

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