Sodium ion → 2-Chloro-4-[5-(1,1-dioxo-isothiazolidin-2-ylmethyl)-pyridin-3-yl]-benzonitrile

HRID 188288Notes

Reaction equation

HRID 188288 reaction equation
[Br:19][c:20]1[cH:21][n:22][cH:23][c:24]([CH2:26][N:27]2[S:28](=[O:32])(=[O:33])[CH2:29][CH2:30][CH2:31]2)[cH:25]1.[CH3:45][CH2:46][O:47][C:48](=[O:49])[CH3:50].[Cl:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[cH:9]1.[Na+:34].[Na+:35].[O-:36][C:37](=[O:38])[O-:39].[O:40]=[CH:41][N:42]([CH3:43])[CH3:44]>>[Cl:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8](-[c:20]2[cH:21][n:22][cH:23][c:24]([CH2:26][N:27]3[S:28](=[O:32])(=[O:33])[CH2:29][CH2:30][CH2:31]3)[cH:25]2)[cH:9]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 579261132-Chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrileHCID 595783953-Bromo-5-(1,1-dioxo-isothiazolidin-2-ylmethyl)-pyridine

Product 1

HCID 498209032-Chloro-4-[5-(1,1-dioxo-isothiazolidin-2-ylmethyl)-pyridin-3-yl]-benzonitrile

Sources & evidence

ORD record
ord-3b978f299dc044f590d275676e73245d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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