Acetic Acid → 7-(2-{[5-(1-Ethyl-1-hydroxypropyl)-1,3,4-thiadiazol-2-yl]amino}ethyl)-4-(4-fluorophenyl)-2H-chromen-2-one

HRID 2140170Notes

Reaction equation

HRID 2140170 reaction equation
[C:37]([O:38][BH-:39]([O:40][C:41](=[O:42])[CH3:43])[O:44][C:45](=[O:46])[CH3:47])(=[O:48])[CH3:49].[CH2:57]1[O:58][CH2:59][CH2:60][CH2:61]1.[CH3:33][C:34](=[O:35])[OH:36].[F:13][c:14]1[cH:15][cH:16][c:17](-[c:20]2[cH:21][c:22](=[O:32])[o:23][c:24]3[cH:25][c:26]([CH:30]=[O:31])[cH:27][cH:28][c:29]23)[cH:18][cH:19]1.[NH2:1][c:2]1[n:3][n:4][c:5]([C:7]([CH2:8][CH3:9])([CH2:10][CH3:11])[OH:12])[s:6]1.[Na+:50].[cH:51]1[cH:52][cH:53][cH:54][cH:55][cH:56]1>>[NH:1]([c:2]1[n:3][n:4][c:5]([C:7]([CH2:8][CH3:9])([CH2:10][CH3:11])[OH:12])[s:6]1)[CH2:33][CH2:30][c:26]1[cH:25][c:24]2[o:23][c:22](=[O:32])[cH:21][c:20](-[c:17]3[cH:16][cH:15][c:14]([F:13])[cH:19][cH:18]3)[c:29]2[cH:28][cH:27]1

Participants

8

Reactant 7

HCID 176Acetic AcidHCID 241BenzeneHCID 923Sodium ionHCID 8028TetrahydrofuranHCID 2724942TriacetoxyborohydrideHCID 468452294-(4-Fluorophenyl)-2-oxo-2H-chromene-7-carbaldehydeHCID 574378443-(5-Amino-1,3,4-thiadiazol-2-yl)pentan-3-ol

Product 1

HCID 866133337-(2-{[5-(1-Ethyl-1-hydroxypropyl)-1,3,4-thiadiazol-2-yl]amino}ethyl)-4-(4-fluorophenyl)-2H-chromen-2-one

Sources & evidence

ORD record
ord-2f827a25c1f3429ebf52cacbfb0ad290
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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