Acetic Acid → 3-{5-[1-[5-(4-Isobutyl-phenyl)-furan-2-yl]-methylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-cyclohexanecarboxylic acid

HRID 664018

Reaction equation

HRID 664018 reaction equation
[C:34]([OH:35])(=[O:36])[CH3:37].[C:38]([OH:39])(=[O:40])[CH3:41].[CH2:17]([CH:18]([CH3:19])[CH3:20])[c:21]1[cH:22][cH:23][c:24](-[c:27]2[cH:28][cH:29][c:30]([CH:32]=[O:33])[o:31]2)[cH:25][cH:26]1.[CH2:42]([NH2:43])[CH2:44][NH2:45].[CH3:46][CH2:47][OH:48].[CH3:49][CH2:50][O:51][C:52](=[O:53])[CH3:54].[O:1]=[C:2]1[N:3]([CH:8]2[CH2:9][CH:10]([C:14](=[O:15])[OH:16])[CH2:11][CH2:12][CH2:13]2)[C:4](=[S:7])[S:5][CH2:6]1>>[O:1]=[C:2]1[N:3]([CH:8]2[CH2:9][CH:10]([C:14](=[O:15])[OH:16])[CH2:11][CH2:12][CH2:13]2)[C:4](=[S:7])[S:5][C:6]1=[CH:32][c:30]1[cH:29][cH:28][c:27](-[c:24]2[cH:23][cH:22][c:21]([CH2:17][CH:18]([CH3:19])[CH3:20])[cH:26][cH:25]2)[o:31]1

Participants

7

Reactant 6

HCID 176Acetic Acid2×HCID 702EthanolHCID 3301EthylenediamineHCID 8857Ethyl AcetateHCID 594462253-(4-Oxo-2-thioxo-thiazolidin-3-yl)-cyclohexanecarboxylic acidHCID 59446226HCID 59446226, compound

Product 1

HCID 866442953-{5-[1-[5-(4-Isobutyl-phenyl)-furan-2-yl]-methylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-cyclohexanecarboxylic acid

Sources & evidence

ORD record
ord-d18f25a79d044a94bdf50befb3892a5f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Linked notes

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