Bromide ion → 7-[[5-[(4-Acetyl-3-hydroxy-2-propylbenzyl)thio]-1,3,4-thiadiazol-2-yl]thio]heptanoic acid

HRID 1136291Notes

Reaction equation

HRID 1136291 reaction equation
[Br-:41].[Br:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][C:29](=[O:30])[OH:31].[C:1]([CH3:2])(=[O:3])[c:4]1[c:5]([OH:21])[c:6]([CH2:18][CH2:19][CH3:20])[c:7]([CH2:8][S:9][c:10]2[s:11][c:12]([SH:15])[n:13][n:14]2)[cH:16][cH:17]1.[C:32](=[O:33])([O-:34])[O-:35].[CH2:42]([N+:43]([CH2:44][CH2:45][CH2:46][CH3:47])([CH2:48][CH2:49][CH2:50][CH3:51])[CH2:52][CH2:53][CH2:54][CH3:55])[CH2:56][CH2:57][CH3:58].[CH2:65]([C:66]([CH3:67])=[O:68])[CH3:69].[CH3:59][CH2:60][O:61][C:62](=[O:63])[CH3:64].[ClH:40].[K+:36].[K+:37].[Na+:39].[OH-:38]>>[C:1]([CH3:2])(=[O:3])[c:4]1[c:5]([OH:21])[c:6]([CH2:18][CH2:19][CH3:20])[c:7]([CH2:8][S:9][c:10]2[s:11][c:12]([S:15][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][C:29](=[O:30])[OH:31])[n:13][n:14]2)[cH:16][cH:17]1

Participants

12

Reactant 11

HCID 259Bromide ionHCID 313Hydrochloric AcidHCID 813Potassium Cation2×HCID 923Sodium ionHCID 961HydroxideHCID 6569Methyl Ethyl KetoneHCID 8857Ethyl AcetateHCID 16028TetrabutylammoniumHCID 19660Carbonate IonHCID 1217237-Bromoheptanoic acidHCID 178439538HCID 178439538, compound

Product 1

HCID 140531347-[[5-[(4-Acetyl-3-hydroxy-2-propylbenzyl)thio]-1,3,4-thiadiazol-2-yl]thio]heptanoic acid

Sources & evidence

ORD record
ord-2654c8c0e6854e41b13074e2dd746412
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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