Sodium ion → 2-Methyl-2-[3-(3-{4-[7-(2-morpholin-4-yl-ethoxy)-benzo[d]imidazo[2,1-b]thiazol-2-yl]-phenyl}-ureido)-isoxazol-5-yl]-propionic acid

HRID 1240784Notes

Reaction equation

HRID 1240784 reaction equation
[CH3:1][C:2]([CH:3]=[O:4])([CH3:5])[c:6]1[cH:7][c:8]([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18](-[c:21]3[n:22][c:23]4[s:24][c:25]5[c:26]([n:27]4[cH:28]3)[cH:29][cH:30][c:31]([O:33][CH2:34][CH2:35][N:36]3[CH2:37][CH2:38][O:39][CH2:40][CH2:41]3)[cH:32]5)[cH:19][cH:20]2)[n:9][o:10]1.[CH3:42][C:43]([CH3:44])([CH3:45])[OH:46].[CH3:47][C:48](=[CH:49][CH3:50])[CH3:51].[Cl+:52]([O-:53])[O-:54].[Na+:55].[OH2:56]>>[CH3:1][C:2]([C:3](=[O:4])[OH:46])([CH3:5])[c:6]1[cH:7][c:8]([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18](-[c:21]3[n:22][c:23]4[s:24][c:25]5[c:26]([n:27]4[cH:28]3)[cH:29][cH:30][c:31]([O:33][CH2:34][CH2:35][N:36]3[CH2:37][CH2:38][O:39][CH2:40][CH2:41]3)[cH:32]5)[cH:19][cH:20]2)[n:9][o:10]1

Participants

7

Reactant 6

HCID 923Sodium ionHCID 962WaterHCID 6386tert-ButanolHCID 105532-Methyl-2-buteneHCID 197148ChloriteHCID 462144741-[5-(1,1-Dimethyl-2-oxo-ethyl)-isoxazol-3-yl]-3-{4-[7-(2-morpholin-4-yl-ethoxy)-benzo[d]imidazo[2,1-b]thiazol-2-yl]-phenyl}-urea

Product 1

HCID 462144722-Methyl-2-[3-(3-{4-[7-(2-morpholin-4-yl-ethoxy)-benzo[d]imidazo[2,1-b]thiazol-2-yl]-phenyl}-ureido)-isoxazol-5-yl]-propionic acid

Sources & evidence

ORD record
ord-c9b725e88a6f48adb76f2034e209e0fc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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