Hydrogen Bromide → 4-(4-(2-(4-(3-Benzisothiazolyl)piperazinyl)ethyl)phenyl)-2-aminothiazole

HRID 1149972

Reaction equation

HRID 1149972 reaction equation
[BrH:1].[CH3:49][CH2:50][O:51][C:52](=[O:53])[CH3:54].[CH3:55][C:56]([CH2:57][CH:58]([CH3:59])[CH3:60])=[O:61].[CH:32]([N:33]([CH:34]([CH3:35])[CH3:36])[CH2:37][CH3:38])([CH3:39])[CH3:40].[Cl:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8](-[c:11]2[n:12][c:13]([NH2:16])[s:14][cH:15]2)[cH:9][cH:10]1.[I-:48].[Na+:41].[Na+:42].[Na+:47].[O-:43][C:44](=[O:45])[O-:46].[s:17]1[n:18][c:19]([N:26]2[CH2:27][CH2:28][NH:29][CH2:30][CH2:31]2)[c:20]2[c:21]1[cH:22][cH:23][cH:24][cH:25]2>>[CH2:3]([CH2:4][c:5]1[cH:6][cH:7][c:8](-[c:11]2[n:12][c:13]([NH2:16])[s:14][cH:15]2)[cH:9][cH:10]1)[N:29]1[CH2:28][CH2:27][N:26]([c:19]2[n:18][s:17][c:21]3[c:20]2[cH:25][cH:24][cH:23][cH:22]3)[CH2:31][CH2:30]1

Participants

10

Reactant 9

HCID 260Hydrogen BromideHCID 923Sodium ion3×HCID 7909Methyl Isobutyl KetoneHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 30165Iodide IonHCID 81531DiisopropylethylamineHCID 7948864-[4-(2-Chloroethyl)phenyl]-1,3-thiazol-2-amineHCID 27721443-(1-Piperazinyl)-1,2-benzisothiazole

Product 1

HCID 147270044-(4-(2-(4-(3-Benzisothiazolyl)piperazinyl)ethyl)phenyl)-2-aminothiazole

Sources & evidence

ORD record
ord-8d3c71746c5244c391a36d8e0c2bde48
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Linked notes

Loading…