Acetone → [5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate

HRID 2326262Notes

Reaction equation

HRID 2326262 reaction equation
[C:34](=[O:35])([O-:36])[O-:37].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[S:10][c:11]3[c:12]([cH:30][cH:31][cH:32][cH:33]3)[NH:13][C:14](=[O:29])[CH:15]2[O:16][C:17]([c:18]2[c:19]([Cl:27])[cH:20][c:21]([N+:24](=[O:25])[O-:26])[cH:22][cH:23]2)=[O:28])[cH:7][cH:8]1.[CH3:41][N:42]([CH2:43][CH2:44][Cl:45])[CH3:46].[CH3:47][C:48](=[O:49])[CH3:50].[ClH:40].[K+:38].[K+:39]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[S:10][c:11]3[c:12]([cH:30][cH:31][cH:32][cH:33]3)[N:13]([CH2:44][CH2:43][N:42]([CH3:41])[CH3:46])[C:14](=[O:29])[CH:15]2[O:16][C:17]([c:18]2[c:19]([Cl:27])[cH:20][c:21]([N+:24](=[O:25])[O-:26])[cH:22][cH:23]2)=[O:28])[cH:7][cH:8]1

Participants

7

Reactant 6

HCID 180AcetoneHCID 313Hydrochloric AcidHCID 813Potassium Cation2×HCID 79012-Chloro-N,N-dimethylethylamineHCID 19660Carbonate IonHCID 13421539[2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate

Product 1

HCID 10437692[5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate

Sources & evidence

ORD record
ord-8c2b3c6c6ee84d1b945ee34942f13c20
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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