Acetic Acid → 2-{4-Oxo-2-thioxo-5-[1-[5-(3-trifluoromethyl-phenyl)-furan-2-yl]-methylidene]-thiazolidin-3-ylamino}-benzoic acid

HRID 117868

Reaction equation

HRID 117868 reaction equation
[C:35]([OH:36])(=[O:37])[CH3:38].[C:39]([OH:40])(=[O:41])[CH3:42].[CH2:43]([NH2:44])[CH2:45][NH2:46].[CH3:52][OH:53].[F:18][C:19]([c:20]1[cH:21][c:22](-[c:26]2[cH:27][cH:28][c:29]([CH:31]=[O:32])[o:30]2)[cH:23][cH:24][cH:25]1)([F:33])[F:34].[Na+:47].[O:1]=[C:2]1[N:3]([NH:8][c:9]2[c:10]([C:11](=[O:12])[OH:13])[cH:14][cH:15][cH:16][cH:17]2)[C:4](=[S:7])[S:5][CH2:6]1.[OH:48][S:49](=[O:50])[O-:51]>>[O:1]=[C:2]1[N:3]([NH:8][c:9]2[c:10]([C:11](=[O:12])[OH:13])[cH:14][cH:15][cH:16][cH:17]2)[C:4](=[S:7])[S:5][C:6]1=[CH:31][c:29]1[cH:28][cH:27][c:26](-[c:22]2[cH:21][c:20]([C:19]([F:18])([F:33])[F:34])[cH:25][cH:24][cH:23]2)[o:30]1

Participants

8

Reactant 7

HCID 176Acetic Acid2×HCID 887MethanolHCID 923Sodium ionHCID 3301EthylenediamineHCID 104748BisulfiteHCID 7218375-(3-(Trifluoromethyl)phenyl)furfuralHCID 45943372-(4-Oxo-2-thioxo-thiazolidin-3-ylamino)-benzoic acid

Product 1

HCID 866443022-{4-Oxo-2-thioxo-5-[1-[5-(3-trifluoromethyl-phenyl)-furan-2-yl]-methylidene]-thiazolidin-3-ylamino}-benzoic acid

Sources & evidence

ORD record
ord-fc3a082ba74e4ee3b547eb2b2a9e817a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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