(αZ)-α-[[2-(1,1-Dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-[(triphenylmethyl)amino]-4-thiazoleacetic acid

C32H33N3O5SCAS 68672-66-2571.69 g/mol

Open in Covalent MOL file
OOONOOHSNHN
Carboxylic acidEsterOximeSecondary amine

Properties

Molecular formula
C32H33N3O5S
Molar mass
571.69 g/mol
Exact mass
571.2141 Da
Melting point
168–169 °C
logP
6.47Crippen estimate
Polar surface area
110.1 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
10

Hazards

Not classified as hazardous under GHS by 12 ECHA notifiers. Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
68672-66-2
SMILES
CC(C)(C)OC(=O)C(C)(C)O/N=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIKey
RACSQPAUTPPMLG-JYUHDHNASA-N
InChI
InChI=1S/C32H33N3O5S/c1-30(2,3)39-28(38)31(4,5)40-35-26(27(36)37)25-21-41-29(33-25)34-32(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-21H,1-5H3,(H,33,34)(H,36,37)/b35-26-

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Names and synonyms

2 names
  • 4-Thiazoleacetic acid, α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-[(triphenylmethyl)amino]-, (αZ)-
  • 4-Thiazoleacetic acid, α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-[(triphenylmethyl)amino]-, (Z)-

Work with (αZ)-α-[[2-(1,1-Dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-[(triphenylmethyl)amino]-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

2-[(2-Aminothiazol-4-yl)carboxymethyleneaminooxy]-2-methylpropionic acid80542-76-351 % similar (αZ)-2-Amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-4-thiazoleacetic acid86299-47-051 % similar (Z)-2-(2-Aminothiazol-4-yl)-2-((trityloxy)imino)acetic acid128438-01-749 % similar Ethyl 2-(2-aminothiazole-4-yl)-2-(1-tert-butoxycarbonyl-1-methylethoxyimino)acetate86299-46-946 % similar tert-Butyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)-2-methylpropanoate158183-05-245 % similar (Z)-2-(2-Aminothiazol-4-yl)-2-(tert-butoxycarbonylmethoxyimino)acetic acid74440-02-142 % similar 1,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate89604-92-240 % similar (E)-2-(((2-(2-Aminothiazol-4-yl)-3-oxo-3-((2-oxoethyl)amino)prop-1-en-1-yl)amino)oxy)-2-methylpropanoic acid194241-83-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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