HRID2330817

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6365

1,1-Dichloroethane

C2H4Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID2724942

未命名化合物

HCID2734903

2-Thiazolecarboxaldehyde

C4H3NOS

结构：CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCNCC3)c2-c2ccccc2)cc1

HCID58089453

未命名化合物

PRODUCTS

生成物

结构：CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(Cc4nccs4)CC3)c2-c2ccccc2)cc1

HCID24958664

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-186560addca24775ade1588bf83a9463
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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