Chloride → 2-Butenedioic acid

HRID 156641

Reaction equation

HRID 156641 reaction equation
[C:33]([CH:34]=[CH:35][C:36](=[O:37])[O-:38])(=[O:39])[O-:40].[Cl-:50].[Cl:1][c:2]1[c:3]([C:8]2=[N:9][CH2:10][C:11](=[S:20])[NH:12][c:13]3[c:14]2[cH:15][c:16]([Cl:19])[cH:17][cH:18]3)[cH:4][cH:5][cH:6][cH:7]1.[Cl:24][CH2:25][CH2:26][CH2:27][N:28]1[CH2:29][CH2:30][CH2:31][CH2:32]1.[ClH:23].[K+:22].[Na+:49].[O:51]1[CH2:52][CH2:53][CH2:54][CH2:55]1.[OH-:21].[OH:41][C:42]([CH:43]=[CH:44][C:45](=[O:46])[OH:47])=[O:48]>>[C:33]([CH:34]=[CH:35][C:36](=[O:37])[OH:38])(=[O:39])[OH:40].[Cl:1][c:2]1[c:3]([C:8]2=[N:9][CH2:10][C:11]([S:20][CH2:25][CH2:26][CH2:27][N:28]3[CH2:29][CH2:30][CH2:31][CH2:32]3)=[N:12][c:13]3[c:14]2[cH:15][c:16]([Cl:19])[cH:17][cH:18]3)[cH:4][cH:5][cH:6][cH:7]1

Participants

12

Reactant 10

HCID 312ChlorideHCID 313Hydrochloric AcidHCID 7232-Butenedioic acidHCID 813Potassium CationHCID 923Sodium ionHCID 961HydroxideHCID 8028TetrahydrofuranHCID 164547ButenedioateHCID 8267037-chloro 5-(2-chlorophenyl)-1,3-dihydro-2H-(1,4)-benzodiazepine-2-thioneHCID 113210281-(3-Chloropropyl)-pyrrolidine

Product 2

HCID 7232-Butenedioic acidHCID 129470517-chloro-5-(2-chlorophenyl)-2-(3-pyrrolidin-1-ylpropylsulfanyl)-3H-1,4-benzodiazepine

Sources & evidence

ORD record
ord-7a46b054ca3d4a768b053fd88721b89d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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