Bicarbonate Ion → 2-bromo-N-[4-methoxy-7-(tetrahydro-pyran-2-yl)-benzothiazol-2-yl]-isonicotinamide

HRID 136683Notes

Reaction equation

HRID 136683 reaction equation
[Br:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[cH:8][cH:9][n:10]1.[C:62](=[O:63])([OH:64])[O-:65].[CH2:35]([N:36]([CH:37]([CH3:38])[CH3:39])[CH:40]([CH3:41])[CH3:42])[CH3:43].[CH2:67]1[O:68][CH2:69][CH2:70][CH2:71]1.[CH3:44][O:45][c:46]1[cH:47][cH:48][c:49]([CH:56]2[O:57][CH2:58][CH2:59][CH2:60][CH2:61]2)[c:50]2[c:51]1[n:52][c:53]([NH2:55])[s:54]2.[Na+:66].[O:72]1[CH2:73][CH2:74][O:75][CH2:76][CH2:77]1.[O:78]=[CH:79][N:80]([CH3:81])[CH3:82].[P-:11]([F:12])([F:13])([F:14])([F:15])([F:16])[F:17].[n:18]1([O:19][C:20]([N:21]([CH3:22])[CH3:23])=[N+:24]([CH3:25])[CH3:26])[c:27]2[n:28][cH:29][cH:30][cH:31][c:32]2[n:33][n:34]1>>[Br:1][c:2]1[cH:3][c:4]([C:5](=[O:7])[NH:55][c:53]2[n:52][c:51]3[c:46]([O:45][CH3:44])[cH:47][cH:48][c:49]([CH:56]4[O:57][CH2:58][CH2:59][CH2:60][CH2:61]4)[c:50]3[s:54]2)[cH:8][cH:9][n:10]1

Participants

11

Reactant 10

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6228DimethylformamideHCID 8028TetrahydrofuranHCID 9886HexafluorophosphateHCID 312751,4-DioxaneHCID 81531DiisopropylethylamineHCID 2227012-Bromoisonicotinic acidHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 227195344-Methoxy-7-(tetrahydro-pyran-2-yl)-benzothiazol-2-ylamine

Product 1

HCID 103104522-bromo-N-[4-methoxy-7-(tetrahydro-pyran-2-yl)-benzothiazol-2-yl]-isonicotinamide

Sources & evidence

ORD record
ord-bb32c1841aa7481bb0be6caf6be23d44
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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