Acetone → HCID 11181123, compound

HRID 2162463Notes

Reaction equation

HRID 2162463 reaction equation
[CH3:39][C:40](=[O:41])[CH3:42].[CH3:43][OH:44].[CH3:45][N+:46]1([O-:47])[CH2:48][CH2:49][O:50][CH2:51][CH2:52]1.[CH3:60][CH2:61][O:62][C:63](=[O:64])[CH3:65].[CH:1]1([CH2:4][O:5][NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]3[c:12]([n:13][cH:14][n:15]3[CH2:16][CH2:17][CH2:18][CH2:19][N:20]3[CH2:21][CH2:22][S:23][CH2:24][CH2:25]3)[c:26]([F:37])[c:27]2[NH:28][c:29]2[c:30]([CH3:36])[cH:31][c:32]([Br:35])[cH:33][cH:34]2)[CH2:2][CH2:3]1.[Na+:58].[Na+:59].[OH2:38].[S:53]([O-:54])([O-:55])(=[O:56])=[S:57]>>[CH:1]1([CH2:4][O:5][NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]3[c:12]([n:13][cH:14][n:15]3[CH2:16][CH2:17][CH2:18][CH2:19][N:20]3[CH2:21][CH2:22][S:23](=[O:38])(=[O:44])[CH2:24][CH2:25]3)[c:26]([F:37])[c:27]2[NH:28][c:29]2[c:30]([CH3:36])[cH:31][c:32]([Br:35])[cH:33][cH:34]2)[CH2:2][CH2:3]1

Participants

9

Reactant 8

HCID 180AcetoneHCID 887MethanolHCID 923Sodium ion2×HCID 962WaterHCID 1084Thiosulfate ionHCID 8857Ethyl AcetateHCID 82029Methyl morpholine oxideHCID 112733356-(4-bromo-2-methyl-phenylamino)-7-fluoro-3-(4-thiomorpholin-4-yl-butyl)-3H-benzoimidazole-5-carboxylic acid cyclopropylmethoxy-amide

Product 1

HCID 11181123HCID 11181123, compound

Sources & evidence

ORD record
ord-9ec10d23fa4b482bb93c69c8fd1c2289
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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