Acetone → (1-Methoxy-1,3-dioxobutan-2-yl) 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

HRID 1566246Notes

Reaction equation

HRID 1566246 reaction equation
[CH3:73][C:74](=[O:75])[CH3:76].[Na+:72].[O:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[CH2:8][C:9](=[O:10])[NH:11][CH:12]1[C:13](=[O:42])[N:14]([CH:27]([C:28](=[O:29])[O:30][CH:31]([C:32]([CH3:33])=[O:34])[C:35](=[O:36])[O:37][CH3:38])[C:39](=[CH2:40])[CH3:41])[CH:15]1[S:16][S:17][c:18]1[s:19][c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2[n:26]1.[OH2:62].[c:43]1([S:49](=[O:50])([O:51][c:52]2[s:53][c:54]3[cH:55][cH:56][cH:57][cH:58][c:59]3[n:60]2)=[S:61])[cH:44][cH:45][cH:46][cH:47][cH:48]1.[c:63]1([S:64]([O-:65])=[O:66])[cH:67][cH:68][cH:69][cH:70][cH:71]1>>[O:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[CH2:8][C:9](=[O:10])[NH:11][CH:12]1[C:13](=[O:42])[N:14]([CH:27]([C:28](=[O:29])[O:30][CH:31]([C:32]([CH3:33])=[O:34])[C:35](=[O:36])[O:37][CH3:38])[C:39](=[CH2:40])[CH3:41])[CH:15]1[S:51][S:49]([c:43]1[cH:44][cH:45][cH:46][cH:47][cH:48]1)(=[O:50])=[O:61]

Participants

7

Reactant 6

HCID 180AcetoneHCID 923Sodium ionHCID 962WaterHCID 3857574BenzenesulfinateHCID 20141929(1-Methoxy-1,3-dioxobutan-2-yl) 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoateHCID 538877081,3-Benzothiazol-2-yloxy-oxo-phenyl-sulfanylidene-lambda6-sulfane

Product 1

HCID 13530983(1-Methoxy-1,3-dioxobutan-2-yl) 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

Sources & evidence

ORD record
ord-dab3414ff3d2488c98c1588f12ae2e48
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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