2-(4-CHLOROPHENOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)ACETOHYDRAZONIC(O,O-DIETHYL PHOSPHOROTHIOIC)ANHYDRIDE

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Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key FWTSHBSPCNMJTF-NKFKGCMQSA-N
Smiles CCOP(=S)(OCC)O\C(=N/N=C/1\C(=O)Nc2ccccc12)\COc3ccc(Cl)cc3
InChI
InChI=1S/C20H21ClN3O5PS/c1-3-27-30(31,28-4-2)29-18(13-26-15-11-9-14(21)10-12-15)23-24-19-16-7-5-6-8-17(16)22-20(19)25/h5-12H,3-4,13H2,1-2H3,(H,22,24,25)/b23-18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21ClN3O5PS
Molecular Weight 481.89
AlogP 4.18
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 132.64
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Ratio of thiophanate MIC to compound MIC for Cochliobolus pallescens after 7 days by food poison technique Cochliobolus pallescens 2.0
Ratio of mancozeb MIC to compound MIC for Cochliobolus pallescens after 7 days by food poison technique Cochliobolus pallescens 2.0
Ratio of copper oxychloride MIC to compound MIC for Cochliobolus pallescens after 7 days by food poison technique Cochliobolus pallescens 2.0
Ratio of carbendazim MIC to compound MIC for Cochliobolus pallescens after 7 days by food poison technique Cochliobolus pallescens 2.0
Ratio of thiophanate MIC to compound MIC for Fusarium oxysporum after 7 days by food poison technique Fusarium oxysporum 2.0
Ratio of mancozeb MIC to compound MIC for Fusarium oxysporum after 7 days by food poison technique Fusarium oxysporum 2.0
Ratio of copper oxychloride MIC to compound MIC for Fusarium oxysporum after 7 days by food poison technique Fusarium oxysporum 2.0
Ratio of carbendazim MIC to compound MIC for Fusarium oxysporum after 7 days by food poison technique Fusarium oxysporum 2.0
Ratio of thiophanate MIC to compound MIC for Glomerella tucumanensis after 7 days by food poison technique Glomerella tucumanensis 2.0
Ratio of mancozeb MIC to compound MIC for Glomerella tucumanensis after 7 days by food poison technique Glomerella tucumanensis 2.0
Ratio of copper oxychloride MIC to compound MIC for Glomerella tucumanensis after 7 days by food poison technique Glomerella tucumanensis 2.0
Ratio of carbendazim MIC to compound MIC for Glomerella tucumanensis after 7 days by food poison technique Glomerella tucumanensis 2.0
Antifungal activity against Cochliobolus pallescens assessed as mycelial growth inhibition at 28 +/-2 degC after 7 days by food poison technique Cochliobolus pallescens 1000.0 ppm
Antifungal activity against Fusarium oxysporum assessed as mycelial growth inhibition at 28 +/-2 degC after 7 days by food poison technique Fusarium oxysporum 1000.0 ppm
Antifungal activity against Glomerella tucumanensis assessed as mycelial growth inhibition at 28 +/-2 degC after 7 days by food poison technique Glomerella tucumanensis 1000.0 ppm
Antifungal activity against Cochliobolus pallescens assessed as mycelial growth inhibition at 1000 ppm at 28 +/-2 degC after 7 days by food poison technique Cochliobolus pallescens 100.0 %
Antifungal activity against Cochliobolus pallescens assessed as mycelial growth inhibition at 100 ppm at 28 +/-2 degC after 7 days by food poison technique Cochliobolus pallescens 84.8 %
Antifungal activity against Cochliobolus pallescens assessed as mycelial growth inhibition at 10 ppm at 28 +/-2 degC after 7 days by food poison technique Cochliobolus pallescens 78.2 %
Antifungal activity against Fusarium oxysporum assessed as mycelial growth inhibition at 1000 ppm at 28 +/-2 degC after 7 days by food poison technique Fusarium oxysporum 100.0 %
Antifungal activity against Fusarium oxysporum assessed as mycelial growth inhibition at 100 ppm at 28 +/-2 degC after 7 days by food poison technique Fusarium oxysporum 89.2 %
Antifungal activity against Fusarium oxysporum assessed as mycelial growth inhibition at 10 ppm at 28 +/-2 degC after 7 days by food poison technique Fusarium oxysporum 80.0 %
Antifungal activity against Glomerella tucumanensis assessed as mycelial growth inhibition at 1000 ppm at 28 +/-2 degC after 7 days by food poison technique Glomerella tucumanensis 100.0 %
Antifungal activity against Glomerella tucumanensis assessed as mycelial growth inhibition at 100 ppm at 28 +/-2 degC after 7 days by food poison technique Glomerella tucumanensis 90.2 %
Antifungal activity against Glomerella tucumanensis assessed as mycelial growth inhibition at 10 ppm at 28 +/-2 degC after 7 days by food poison technique Glomerella tucumanensis 80.5 %

Cross References

Resources Reference
ChEMBL CHEMBL2228707
PubChem 76325956
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