HRID1220579

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID242

Benzoate

C7H5O2-

HCID260

Hydrogen Bromide

BrH

HCID702

Ethanol

C2H6O

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID28486

Lithium ion

Li+

HCID137990

Methyl 4-acetylbenzoate

C10H10O3

HCID2723949

Thioacetamide

C2H5NS

HCID13612771

Methyl 4-(bromoacetyl)benzoate

C10H9BrO3

HCID21023717

未命名化合物

PRODUCTS

生成物

HCID654980

4-(2-methyl-1,3-thiazol-4-yl)benzoic acid

C11H9NO2S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d1da5d98edc84d3884638c6a80edd1e0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[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]