1,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate

C₂₀H₂₂N₄O₄S₃CAS 89604-92-2478.60 g/mol

Open in Covalent MOL file

Ester Oxime Sulfide

Properties

Molecular formula: C₂₀H₂₂N₄O₄S₃
Molar mass: 478.60 g/mol
Exact mass: 478.0803 Da
Melting point: 139–140 °C
logP: 4.33Crippen estimate
Polar surface area: 117.5 Å²
H-bond donors / acceptors: 2 / 10
Rotatable bonds: 6

Hazards

H413 May cause long lasting harmful effects to aquatic lifeHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 607-450-00-2), via PubChem.

Precautionary statements

P273, P501

Identifiers

CAS number

89604-92-2

SMILES

CC(C)(C)OC(=O)C(C)(C)O/N=C(C(=O)Sc1nc2ccccc2s1)c1csc(=N)[nH]1

InChIKey

RCZJVHXVCSKDKB-OYKKKHCWSA-N

InChI

InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-

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

Names and synonyms

3 names

Propanoic acid, 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methyl-, 1,1-dimethylethyl ester
Propanoic acid, 2-[[[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methyl-, 1,1-dimethylethyl ester, (Z)-
2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate

Work with 1,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

tert-Butyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)-2-methylpropanoate158183-05-2

Similar compounds

S-2-Benzothiazolyl (αZ)-2-amino-α-[(triphenylmethoxy)imino]-4-thiazoleethanethioate143183-03-371 % similar 2-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester80756-85-069 % similar S-2-Benzothiazolyl (αZ)-α-[(acetyloxy)imino]-2-amino-4-thiazoleethanethioate104797-47-966 % similar (αZ)-2-Amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-4-thiazoleacetic acid86299-47-057 % similar S-2-Benzothiazolyl (αZ)-5-amino-α-(methoxyimino)-1,2,4-thiadiazole-3-ethanethioate89604-91-146 % similar (αZ)-α-[[2-(1,1-Dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-[(triphenylmethyl)amino]-4-thiazoleacetic acid68672-66-240 % similar Ethyl 2-(2-aminothiazole-4-yl)-2-(1-tert-butoxycarbonyl-1-methylethoxyimino)acetate86299-46-937 % similar Aztreonam78110-38-034 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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