Hydrochloric Acid → 5-[3,6-Dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-1,2-benzisothiazole-3-malononitrile

HRID 195163Notes

Reaction equation

HRID 195163 reaction equation
[CH3:29][CH2:30][N:31]([CH2:32][CH3:33])[CH2:34][CH3:35].[CH3:37][S:38]([CH3:39])=[O:40].[Cl:1][c:2]1[n:3][s:4][c:5]2[c:6]1[cH:7][c:8](-[n:11]1[c:12](=[O:23])[n:13]([CH3:22])[c:14]([C:18]([F:19])([F:20])[F:21])[cH:15][c:16]1=[O:17])[cH:9][cH:10]2.[ClH:36].[N:24]#[C:25][CH2:26][C:27]#[N:28].[OH2:41]>>[c:2]1([CH:26]([C:25]#[N:24])[C:27]#[N:28])[n:3][s:4][c:5]2[c:6]1[cH:7][c:8](-[n:11]1[c:12](=[O:23])[n:13]([CH3:22])[c:14]([C:18]([F:19])([F:20])[F:21])[cH:15][c:16]1=[O:17])[cH:9][cH:10]2

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 679Dimethyl SulfoxideHCID 962WaterHCID 8010MalononitrileHCID 8471TriethylamineHCID 159065613-(3-chloro-1,2-benzisothiazol-5-yl)-1-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione

Product 1

HCID 221198185-[3,6-Dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-1,2-benzisothiazole-3-malononitrile

Sources & evidence

ORD record
ord-32a8e23b36a34c8495108c182428caf1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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