Potassium Cation → 5-[3-(2-Ethyl-3-formylphenyl)-1,2,4-thiadiazol-5-yl]-2-[(1-methylethyl)oxy]benzonitrile

HRID 202459Notes

Reaction equation

HRID 202459 reaction equation
[Br:1][c:2]1[n:3][s:4][c:5](-[c:7]2[cH:8][cH:9][c:10]([O:15][CH:16]([CH3:17])[CH3:18])[c:11]([C:12]#[N:13])[cH:14]2)[n:6]1.[CH2:19]([CH3:20])[c:21]1[c:22]([CH:23]=[O:24])[cH:25][cH:26][cH:27][c:28]1[B:29]1[O:30][C:31]([CH3:32])([CH3:33])[C:34]([CH3:35])([CH3:36])[O:37]1.[CH3:46][N:47]([CH3:48])[CH:49]=[O:50].[CH3:52][CH2:53][O:54][C:55](=[O:56])[CH3:57].[K+:43].[K+:44].[K+:45].[OH2:51].[P:38]([O-:39])([O-:40])([O-:41])=[O:42].[cH:58]1[cH:59][cH:60][c:61]([P:62]([Pd:63]([P:64]([c:65]2[cH:66][cH:67][cH:68][cH:69][cH:70]2)([c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)[c:77]2[cH:78][cH:79][cH:80][cH:81][cH:82]2)([P:83]([c:84]2[cH:85][cH:86][cH:87][cH:88][cH:89]2)([c:90]2[cH:91][cH:92][cH:93][cH:94][cH:95]2)[c:96]2[cH:97][cH:98][cH:99][cH:100][cH:101]2)[P:102]([c:103]2[cH:104][cH:105][cH:106][cH:107][cH:108]2)([c:109]2[cH:110][cH:111][cH:112][cH:113][cH:114]2)[c:115]2[cH:116][cH:117][cH:118][cH:119][cH:120]2)([c:121]2[cH:122][cH:123][cH:124][cH:125][cH:126]2)[c:127]2[cH:128][cH:129][cH:130][cH:131][cH:132]2)[cH:133][cH:134]1>>[c:2]1(-[c:28]2[c:21]([CH2:19][CH3:20])[c:22]([CH:23]=[O:24])[cH:25][cH:26][cH:27]2)[n:3][s:4][c:5](-[c:7]2[cH:8][cH:9][c:10]([O:15][CH:16]([CH3:17])[CH3:18])[c:11]([C:12]#[N:13])[cH:14]2)[n:6]1

Participants

9

Reactant 8

HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 584940852-Ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehydeHCID 669817575-(3-Bromo-1,2,4-thiadiazol-5-yl)-2-[(1-methylethyl)oxy]benzonitrileHCID 178420554HCID 178420554, compound

Product 1

HCID 866590045-[3-(2-Ethyl-3-formylphenyl)-1,2,4-thiadiazol-5-yl]-2-[(1-methylethyl)oxy]benzonitrile

Sources & evidence

ORD record
ord-1e33c21566494450961c3152245395f7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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