Acetone → 3-{4-[2-(4-Nitro-phenyl)-ethyl]-piperazin-1-YL}-1,2-benzisothiazole
Reaction equation
[C:1](=[O:2])([O-:3])[O-:4].[CH3:63][C:64](=[O:65])[CH3:66].[ClH:7].[K+:5].[K+:6].[N:8]1([c:14]2[n:15][s:16][c:17]3[c:18]2[cH:19][cH:20][cH:21][cH:22]3)[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1.[O:23]([S:24]([c:25]1[cH:26][cH:27][c:28]([CH3:29])[cH:30][cH:31]1)(=[O:32])=[O:33])[CH2:34][CH2:35][c:36]1[cH:37][cH:38][c:39]([N+:42](=[O:43])[O-:44])[cH:40][cH:41]1.[O:45]1[CH2:46][CH2:47][O:48][CH2:49][CH2:50][O:51][CH2:52][CH2:53][O:54][CH2:55][CH2:56][O:57][CH2:58][CH2:59][O:60][CH2:61][CH2:62]1>>[N:8]1([c:14]2[n:15][s:16][c:17]3[c:18]2[cH:19][cH:20][cH:21][cH:22]3)[CH2:9][CH2:10][N:11]([CH2:34][CH2:35][c:36]2[cH:37][cH:38][c:39]([N+:42](=[O:43])[O-:44])[cH:40][cH:41]2)[CH2:12][CH2:13]1Participants
8
Sources & evidence
- ORD record
- ord-9ded72a104044a3b8a99b3dad5272c89
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (5/10)
Reaction notes
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