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

C20H22N4O4S3CAS 158183-05-2478.60 g/mol

Open in Covalent MOL file
OOONSNNH2OSNS
EsterOximePrimary amineSulfide

Properties

Molecular formula
C20H22N4O4S3
Molar mass
478.60 g/mol
Exact mass
478.0803 Da
logP
4.49Crippen estimate
Polar surface area
116.8 Ų
H-bond donors / acceptors
1 / 11
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
158183-05-2
SMILES
CC(C)(C)OC(=O)C(C)(C)ON=C(C1=CSC(=N1)N)C(=O)SC2=NC3=CC=CC=C3S2
InChIKey
RCZJVHXVCSKDKB-UHFFFAOYSA-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)

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Names and synonyms

1 names
  • Taem

Work with tert-Butyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-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.

1,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate89604-92-2

Similar compounds

Ethyl 2-(2-aminothiazole-4-yl)-2-(1-tert-butoxycarbonyl-1-methylethoxyimino)acetate86299-46-957 % similar S-2-Benzothiazolyl (αZ)-2-amino-α-[(triphenylmethoxy)imino]-4-thiazoleethanethioate143183-03-346 % similar (αZ)-α-[[2-(1,1-Dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-[(triphenylmethyl)amino]-4-thiazoleacetic acid68672-66-245 % similar 2-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester80756-85-044 % similar 2-[(2-Aminothiazol-4-yl)carboxymethyleneaminooxy]-2-methylpropionic acid80542-76-343 % similar S-2-Benzothiazolyl (αZ)-α-[(acetyloxy)imino]-2-amino-4-thiazoleethanethioate104797-47-943 % similar Maem84994-24-142 % similar S-2-Benzothiazolyl (αZ)-5-amino-α-(methoxyimino)-1,2,4-thiadiazole-3-ethanethioate89604-91-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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