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

Ester Oxime Primary amine Sulfide

Properties

Molecular formula: C₂₀H₂₂N₄O₄S₃
Molar mass: 478.60 g/mol
Exact mass: 478.0803 Da
logP: 4.49Crippen estimate
Polar surface area: 116.8 Å²
H-bond donors / acceptors: 1 / 11
Rotatable bonds: 6

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

Similar compounds

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 S-2-Benzothiazolyl (αz)-α-[(acetyloxy)imino]-2-amino-4-thiazoleethanethioate104797-47-943 % similar S-2-Benzothiazolyl (αz)-5-amino-α-(methoxyimino)-1,2,4-thiadiazole-3-ethanethioate89604-91-141 % similar (Z)-2-(2-Aminothiazol-4-yl)-2-((trityloxy)imino)acetic acid128438-01-740 % similar (E)-2-(((2-(2-Aminothiazol-4-yl)-3-oxo-3-((2-oxoethyl)amino)prop-1-en-1-yl)amino)oxy)-2-methylpropanoic acid194241-83-338 % similar (Αz)-2-amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-4-thiazoleacetic acid86299-47-036 % similar

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

Same formula

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

Elsewhere

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