Acetonitrile → 6-[-2-(4-Fluoro-phenyl)-ethyl]-4-hydroxy-6-isopropyl-3-(5-isopropyl-benzothiazol-6-ylsulfanyl)-5,6-dihydro-pyran-2-one

HRID 1131791Notes

Reaction equation

HRID 1131791 reaction equation
[CH3:44][CH2:45][N:46]([CH2:47][CH3:48])[CH2:49][CH3:50].[CH3:51][C:52]#[N:53].[CH:21]([CH3:22])([CH3:23])[c:24]1[c:25]([S:33][S:34]([c:35]2[cH:36][cH:37][c:38]([CH3:39])[cH:40][cH:41]2)(=[O:42])=[O:43])[cH:26][c:27]2[c:28]([n:29][cH:30][s:31]2)[cH:32]1.[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:8][CH2:9][C:10]2([CH:18]([CH3:19])[CH3:20])[CH2:11][C:12]([OH:17])=[CH:13][C:14](=[O:16])[O:15]2)[cH:6][cH:7]1>>[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:8][CH2:9][C:10]2([CH:18]([CH3:19])[CH3:20])[CH2:11][C:12]([OH:17])=[C:13]([S:33][c:25]3[c:24]([CH:21]([CH3:22])[CH3:23])[cH:32][c:28]4[c:27]([cH:26]3)[s:31][cH:30][n:29]4)[C:14](=[O:16])[O:15]2)[cH:6][cH:7]1

Participants

5

Reactant 4

HCID 6342AcetonitrileHCID 8471TriethylamineHCID 546770156-[(4-Fluoro-phenyl)-ethyl]-4-hydroxy-6-isopropyl-5,6-dihydropyran-2-oneHCID 69734629toluene-4-thiosulfonic acid S-(5-isopropyl-benzothiazol-6-yl)ester

Product 1

HCID 697347296-[-2-(4-Fluoro-phenyl)-ethyl]-4-hydroxy-6-isopropyl-3-(5-isopropyl-benzothiazol-6-ylsulfanyl)-5,6-dihydro-pyran-2-one

Sources & evidence

ORD record
ord-c989bf31d6894e1881dca20a3a4829e6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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