Acetic Acid → 4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid

HRID 1220579Notes

Reaction equation

HRID 1220579 reaction equation
[Br:23].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[CH3:11])[cH:12][cH:13]1.[CH3:24][O:25][C:26](=[O:27])[c:28]1[cH:29][cH:30][c:31]([C:32](=[O:33])[CH2:34][Br:35])[cH:36][cH:37]1.[CH3:38][C:39](=[S:40])[NH2:41].[CH3:42][O:43][C:44]([c:45]1[cH:46][cH:47][c:48](-[c:51]2[n:52][c:53]([CH3:56])[s:54][cH:55]2)[cH:49][cH:50]1)=[O:57].[CH3:60][OH:61].[CH3:68][CH2:69][OH:70].[CH3:71][C:72](=[O:73])[OH:74].[Li+:58].[O-:14][C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)=[O:22].[O:63]1[CH2:64][CH2:65][CH2:66][CH2:67]1.[OH-:59].[OH2:62]>>[O:43]=[C:44]([c:45]1[cH:46][cH:47][c:48](-[c:51]2[n:52][c:53]([CH3:56])[s:54][cH:55]2)[cH:49][cH:50]1)[OH:57]

Participants

14

Reactant 13

HCID 176Acetic AcidHCID 242BenzoateHCID 260Hydrogen BromideHCID 702EthanolHCID 887MethanolHCID 961HydroxideHCID 962WaterHCID 8028TetrahydrofuranHCID 28486Lithium ionHCID 137990Methyl 4-acetylbenzoateHCID 2723949ThioacetamideHCID 13612771Methyl 4-(2-bromoacetyl)benzoateHCID 210237174-(2-Methyl-thiazol-4-yl)-benzoic acid methyl ester

Product 1

HCID 6549804-(2-Methyl-1,3-thiazol-4-yl)benzoic acid

Sources & evidence

ORD record
ord-d1da5d98edc84d3884638c6a80edd1e0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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