Ethyl 2-(2-aminothiazol-5-ylthio)acetate → {2-[3-Cyclopentylmethyl-3-(4-fluoro-3-methoxy-phenyl)-ureido]-thiazol-5-ylsulfanyl}-acetic acid

HRID 107809Notes

Reaction equation

HRID 107809 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]([CH2:16][CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[c:22]2[cH:23][c:24]([O:29][CH3:30])[c:25]([F:28])[cH:26][cH:27]2)[s:11]1)=[O:31].[CH2:77]([O:78][C:79](=[O:80])[CH2:81][S:82][c:83]1[s:84][c:85]([NH2:86])[n:87][cH:88]1)[CH3:89].[CH:32]1([CH2:33][N:34]([c:35]2[cH:36][cH:37][c:38]([S:39]([CH3:40])(=[O:41])=[O:42])[cH:43][cH:44]2)[C:45](=[O:46])[NH:47][c:48]2[s:49][cH:50][c:51]([CH2:52][C:53]([OH:54])=[O:55])[n:56]2)[CH2:57][CH2:58][CH2:59][CH2:60]1.[CH:61]1([CH2:62][NH:63][c:64]2[cH:65][cH:66][c:67]([F:68])[c:69]([O:70][CH3:71])[cH:72]2)[CH2:73][CH2:74][CH2:75][CH2:76]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]([CH2:16][CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[c:22]2[cH:23][c:24]([O:29][CH3:30])[c:25]([F:28])[cH:26][cH:27]2)[s:11]1)[OH:31]

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 66962302N-(Cyclopentylmethyl)-4-fluoro-3-methoxyanilineHCID 86629942{2-[3-(4-Fluoro-3-methoxy-phenyl)-3-cyclopentylmethyl-ureido]-thiazol-5-ylsulfanyl}-acetic acid ethyl ester

Product 1

HCID 57668349{2-[3-Cyclopentylmethyl-3-(4-fluoro-3-methoxy-phenyl)-ureido]-thiazol-5-ylsulfanyl}-acetic acid

Sources & evidence

ORD record
ord-a64f9613007a4a5383699c1e734d50a9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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