S-2-Benzothiazolyl (αZ)-2-amino-α-[(triphenylmethoxy)imino]-4-thiazoleethanethioate

C₃₁H₂₂N₄O₂S₃CAS 143183-03-3578.72 g/mol

Open in Covalent MOL file

Oxime Sulfide

Properties

Molecular formula: C₃₁H₂₂N₄O₂S₃
Molar mass: 578.72 g/mol
Exact mass: 578.0905 Da
logP: 7.20Crippen estimate
Polar surface area: 91.2 Å²
H-bond donors / acceptors: 2 / 8
Rotatable bonds: 8
Double bonds: ZE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

143183-03-3

SMILES

N=c1[nH]c(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)Sc2nc3ccccc3s2)cs1

InChIKey

UYVFYQGIARQHJC-LSWMGQQCSA-N

InChI

InChI=1S/C31H22N4O2S3/c32-29-33-25(20-38-29)27(28(36)40-30-34-24-18-10-11-19-26(24)39-30)35-37-31(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H2,32,33)/b35-27-

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Names and synonyms

2 names

4-Thiazoleethanethioic acid, 2-amino-α-[(triphenylmethoxy)imino]-, S-2-benzothiazolyl ester, (αZ)-
4-Thiazoleethanethioic acid, 2-amino-α-[(triphenylmethoxy)imino]-, S-2-benzothiazolyl ester, (Z)-

Work with S-2-Benzothiazolyl (αZ)-2-amino-α-[(triphenylmethoxy)imino]-4-thiazoleethanethioate

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-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester80756-85-075 % similar S-2-Benzothiazolyl (αZ)-α-[(acetyloxy)imino]-2-amino-4-thiazoleethanethioate104797-47-975 % similar 1,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate89604-92-271 % similar S-2-Benzothiazolyl (αZ)-5-amino-α-(methoxyimino)-1,2,4-thiadiazole-3-ethanethioate89604-91-149 % similar tert-Butyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)-2-methylpropanoate158183-05-246 % similar (Z)-2-(2-Aminothiazol-4-yl)-2-((trityloxy)imino)acetic acid128438-01-736 % similar Ethyl (alphaZ)-2-amino-alpha-(methoxyimino)-4-thiazoleacetate64485-88-734 % similar (αZ)-2-Amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-4-thiazoleacetic acid86299-47-034 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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