Acetone → p-Nitrobenzyl 2-(3-phenylacetamido-4-benzenesulfonylthio-2-azetidinone-1-yl)-3-methyl-3-butenate

HRID 702566Notes

Reaction equation

HRID 702566 reaction equation
[CH3:75][C:76](=[O:77])[CH3:78].[Na+:74].[OH2:63].[c:1]1([CH2:7][C:8](=[O:9])[NH:10][CH:11]2[C:12](=[O:43])[N:13]([CH:26]([C:27](=[O:28])[O:29][CH2:30][c:31]3[cH:32][cH:33][c:34]([N+:37](=[O:38])[O-:39])[cH:35][cH:36]3)[C:40](=[CH2:41])[CH3:42])[CH:14]2[S:15][S:16][c:17]2[s:18][c:19]3[cH:20][cH:21][cH:22][cH:23][c:24]3[n:25]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1.[c:44]1([S:50](=[O:51])([O:52][c:53]2[s:54][c:55]3[cH:56][cH:57][cH:58][cH:59][c:60]3[n:61]2)=[S:62])[cH:45][cH:46][cH:47][cH:48][cH:49]1.[c:64]1([S:65]([O-:66])(=[O:67])=[O:68])[cH:69][cH:70][cH:71][cH:72][cH:73]1>>[c:1]1([CH2:7][C:8](=[O:9])[NH:10][CH:11]2[C:12](=[O:43])[N:13]([CH:26]([C:27](=[O:28])[O:29][CH2:30][c:31]3[cH:32][cH:33][c:34]([N+:37](=[O:38])[O-:39])[cH:35][cH:36]3)[C:40](=[CH2:41])[CH3:42])[CH:14]2[S:52][S:50]([c:44]2[cH:45][cH:46][cH:47][cH:48][cH:49]2)(=[O:51])=[O:62])[cH:2][cH:3][cH:4][cH:5][cH:6]1

Participants

7

Reactant 6

HCID 180AcetoneHCID 923Sodium ionHCID 962WaterHCID 91526BenzenesulfonateHCID 14610833(4-Nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoateHCID 538877081,3-Benzothiazol-2-yloxy-oxo-phenyl-sulfanylidene-lambda6-sulfane

Product 1

HCID 13530981p-Nitrobenzyl 2-(3-phenylacetamido-4-benzenesulfonylthio-2-azetidinone-1-yl)-3-methyl-3-butenate

Sources & evidence

ORD record
ord-460b6f34f5bb49c5a52b1f723b5edef8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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