Isopropanol → HCID 58267954, compound

HRID 1206716Notes

Reaction equation

HRID 1206716 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:10][C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([SH:20])[cH:17][cH:18][cH:19]2)[n:8][o:9]1.[C:39](=[O:40])([O-:41])[O-:42].[CH:45]([OH:46])([CH3:47])[CH3:48].[Cl:21][c:22]1[n:23][cH:24][n:25][c:26]2[cH:27][c:28]([O:34][CH2:35][CH2:36][O:37][CH3:38])[c:29]([O:32][CH3:33])[cH:30][c:31]12.[Cs+:43].[Cs+:44]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:10][C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([S:20][c:22]3[n:23][cH:24][n:25][c:26]4[cH:27][c:28]([O:34][CH2:35][CH2:36][O:37][CH3:38])[c:29]([O:32][CH3:33])[cH:30][c:31]34)[cH:17][cH:18][cH:19]2)[n:8][o:9]1

Participants

6

Reactant 5

HCID 3776IsopropanolHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 107306534-Chloro-6-methoxy-7-(2-methoxyethoxy)quinazolineHCID 668758091-(5-Tert-butylisoxazol-3-yl)-3-(3-mercaptophenyl)urea

Product 1

HCID 58267954HCID 58267954, compound

Sources & evidence

ORD record
ord-539b660ddf854fbf9db2fcf35d58fa70
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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