Acetic Acid → 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 667465Notes

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.[CH3:53][C:54](=[O:55])[OH:56].[Cl+:47]([O-:48])[O-:49].[Na+:50].[Na+:52].[OH-:51].[OH2:57].[S:42]([OH:43])([NH2:44])(=[O:45])=[O:46]>>[CH3:1][C:2]([C:3](=[O:4])[OH:43])([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

Reactant 7

HCID 5987Sulfamic Acid

HCID 197148Chlorite

HCID 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-f0f5a501e0f14258920bbd66f15297cb
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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