Water → 2-[(4-{2-[(6-Chloropyridazin-3-yl)amino]ethyl}-1,3-thiazol-2-yl)thio]-2-methylpropionic acid tert-butyl ester

HRID 309164

Reaction equation

HRID 309164 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][NH2:18])[n:15]1)=[O:19].[CH3:38][N:39]1[CH2:40][CH2:41][CH2:42][C:43]1=[O:44].[CH:28]([N:29]([CH:30]([CH3:31])[CH3:32])[CH2:33][CH3:34])([CH3:35])[CH3:36].[Cl:20][c:21]1[n:22][n:23][c:24]([Cl:27])[cH:25][cH:26]1.[OH2:37]>>[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][NH:18][c:24]2[n:23][n:22][c:21]([Cl:20])[cH:26][cH:25]2)[n:15]1)=[O:19]

Participants

6

Reactant 5

HCID 962WaterHCID 13387N-methyl-2-pyrrolidoneHCID 673313,6-DichloropyridazineHCID 81531DiisopropylethylamineHCID 597594492-{[4-(2-Aminoethyl)-1,3-thiazol-2-yl]thio}-2-methylpropionic acid tert-butyl ester

Product 1

HCID 597592102-[(4-{2-[(6-Chloropyridazin-3-yl)amino]ethyl}-1,3-thiazol-2-yl)thio]-2-methylpropionic acid tert-butyl ester

Sources & evidence

ORD record
ord-aca37b215e994d08bdde56e352aa4de5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Linked notes

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