Bicarbonate Ion → Diclazuril

HRID 1140780Notes

Reaction equation

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

Participants

Reactant 5

HCID 769Bicarbonate Ion

HCID 923Sodium ion

HCID 962Water

HCID 1133Thioglycolic Acid

HCID 189421702-(3,5-Dichloro-4-((RS)-(4-chlorophenyl)cyanomethyl)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxylic acid

Product 1

HCID 456389Diclazuril

Sources & evidence

ORD record: ord-0303d370798f4f75bc7e28872e9bb7c4
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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