Sodium ion → 2-Methyl-2-[(4-{2-[4-(4-phenylpiperazin-1-yl)phenoxy]ethyl}-1,3-thiazol-2-yl)thio]propionic acid tert-butyl ester
Reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([C:7]([CH3:8])([CH3:9])[S:10][c:11]1[s:12][cH:13][c:14]([CH2:16][CH2:17][O:18][c:19]2[cH:20][cH:21][c:22]([Br:25])[cH:23][cH:24]2)[n:15]1)=[O:26].[C:45]([P:46]([C:47]([CH3:48])([CH3:49])[CH3:50])[c:51]1[cH:52][cH:53][cH:54][cH:55][c:56]1-[c:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1)([CH3:63])([CH3:64])[CH3:65].[CH3:39][C:40]([CH3:41])([O-:42])[CH3:43].[CH3:66][c:67]1[cH:68][cH:69][cH:70][cH:71][cH:72]1.[Na+:44].[O:111]=[C:112]([CH:113]=[CH:114][c:115]1[cH:116][cH:117][cH:118][cH:119][cH:120]1)[CH:121]=[CH:122][c:123]1[cH:124][cH:125][cH:126][cH:127][cH:128]1.[O:75]=[C:76]([CH:77]=[CH:78][c:79]1[cH:80][cH:81][cH:82][cH:83][cH:84]1)[CH:85]=[CH:86][c:87]1[cH:88][cH:89][cH:90][cH:91][cH:92]1.[O:93]=[C:94]([CH:95]=[CH:96][c:97]1[cH:98][cH:99][cH:100][cH:101][cH:102]1)[CH:103]=[CH:104][c:105]1[cH:106][cH:107][cH:108][cH:109][cH:110]1.[OH2:129].[Pd:73].[Pd:74].[c:27]1([N:33]2[CH2:34][CH2:35][NH:36][CH2:37][CH2:38]2)[cH:28][cH:29][cH:30][cH:31][cH:32]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([C:7]([CH3:8])([CH3:9])[S:10][c:11]1[s:12][cH:13][c:14]([CH2:16][CH2:17][O:18][c:19]2[cH:20][cH:21][c:22]([N:36]3[CH2:35][CH2:34][N:33]([c:27]4[cH:28][cH:29][cH:30][cH:31][cH:32]4)[CH2:38][CH2:37]3)[cH:23][cH:24]2)[n:15]1)=[O:26]Participants
10
Reactant 9
HCID 923Sodium ion
HCID 962Water
HCID 1140Toluene
HCID 70961-Phenylpiperazine
HCID 23938Palladium2×
HCID 95417Dibenzylidene acetone3×
HCID 27342152-(Di-tert-butylphosphino)biphenyl
HCID 45749132-Methylpropan-2-olate
HCID 597593362-({4-[2-(4-Bromophenoxy)ethyl]-1,3-thiazol-2-yl}thio)-2-methylpropionic acid tert-butyl esterProduct 1
Sources & evidence
- ORD record
- ord-5a5fe6671c854be681bde024de777e1a
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (1/10)
Reaction notes
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