Bromide ion → Benzoic acid, 4-(((5-(((4-acetyl-3-hydroxy-2-propylphenyl)methyl)thio)-1,3,4-thiadiazol-2-yl)thio)methyl)-

HRID 678031Notes

Reaction equation

HRID 678031 reaction equation
[Br-:42].[Br:22][CH2:23][c:24]1[cH:25][cH:26][c:27]([C:28](=[O:29])[OH:30])[cH:31][cH:32]1.[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:33](=[O:34])([O-:35])[O-:36].[CH2:43]([N+:44]([CH2:45][CH2:46][CH2:47][CH3:48])([CH2:49][CH2:50][CH2:51][CH3:52])[CH2:53][CH2:54][CH2:55][CH3:56])[CH2:57][CH2:58][CH3:59].[CH3:60][CH2:61][O:62][C:63](=[O:64])[CH3:65].[CH3:66][C:67](=[O:68])[CH2:69][CH3:70].[ClH:41].[K+:37].[K+:38].[Na+:40].[OH-:39]>>[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][c:24]3[cH:25][cH:26][c:27]([C:28](=[O:29])[OH:30])[cH:31][cH:32]3)[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 225994-(Bromomethyl)benzoic acidHCID 178439538HCID 178439538, compound

Product 1

HCID 3065384Benzoic acid, 4-(((5-(((4-acetyl-3-hydroxy-2-propylphenyl)methyl)thio)-1,3,4-thiadiazol-2-yl)thio)methyl)-

Sources & evidence

ORD record
ord-4d167958fe304b6fb837f214a4e90f9b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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