Ethyl 2-(2-aminothiazol-5-ylthio)acetate → {2-[3-Cyclobutylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazol-5-ylsulfanyl}-acetic acid

HRID 135913Notes

Reaction equation

HRID 135913 reaction equation
[CH2:1]([CH3:2])[O:3][C:4]([CH2:5][S:6][c:7]1[cH:8][n:9][c:10]([NH:12][C:13](=[O:14])[N:15]([c:16]2[cH:17][c:18]([F:23])[c:19]([F:22])[cH:20][cH:21]2)[CH2:24][CH:25]2[CH2:26][CH2:27][CH2:28]2)[s:11]1)=[O:29].[CH2:73]([O:74][C:75](=[O:76])[CH2:77][S:78][c:79]1[s:80][c:81]([NH2:82])[n:83][cH:84]1)[CH3:85].[CH:30]1([CH2:31][N:32]([c:33]2[cH:34][cH:35][c:36]([S:37]([CH3:38])(=[O:39])=[O:40])[cH:41][cH:42]2)[C:43](=[O:44])[NH:45][c:46]2[s:47][cH:48][c:49]([CH2:50][C:51]([OH:52])=[O:53])[n:54]2)[CH2:55][CH2:56][CH2:57][CH2:58]1.[CH:59]1([CH2:60][NH:61][c:62]2[cH:63][cH:64][c:65]([F:66])[c:67]([F:68])[cH:69]2)[CH2:70][CH2:71][CH2:72]1>>[O:3]=[C:4]([CH2:5][S:6][c:7]1[cH:8][n:9][c:10]([NH:12][C:13](=[O:14])[N:15]([c:16]2[cH:17][c:18]([F:23])[c:19]([F:22])[cH:20][cH:21]2)[CH2:24][CH:25]2[CH2:26][CH2:27][CH2:28]2)[s:11]1)[OH:29]

Participants

5

Reactant 4

HCID 21455623Ethyl 2-(2-aminothiazol-5-ylthio)acetateHCID 57668194{2-[3-Cyclopentylmethyl-3-(4-methanesulfonyl-phenyl)-ureido]thiazol-4-yl}-acetic acidHCID 65456873N-(Cyclobutylmethyl)-3,4-difluoroanilineHCID 86629915{2-[3-Cyclobutylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazol-5-ylsulfanyl}-acetic acid ethyl ester

Product 1

HCID 57668268{2-[3-Cyclobutylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazol-5-ylsulfanyl}-acetic acid

Sources & evidence

ORD record
ord-3eef4711d5f8461a816e43433caecad7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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