(Z)-ETHOXYETHYL 2-CYANO-3-METHYLTHIO-3-(2-CHLORO-5-PYRIDYL)METHANEAMINOACRYLATE

/static/temp/default.svg Search structure
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 RFIDUZNFLGQMLL-OWBHPGMISA-N
Smiles CCOCCOC(=O)\C(=C(\NCc1ccc(Cl)nc1)/SC)\C#N
InChI
InChI=1S/C15H18ClN3O3S/c1-3-21-6-7-22-15(20)12(8-17)14(23-2)19-10-11-4-5-13(16)18-9-11/h4-5,9,19H,3,6-7,10H2,1-2H3/b14-12-

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18ClN3O3S
Molecular Weight 355.84
AlogP 2.23
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 109.54
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Antiviral activity against Tobacco mosaic virus (TMV) inoculated in fresh tobacco leaf at 100 mg/L by half-leaf method Tobacco mosaic virus 18.3 %
Antifungal activity against Cladosporium cucumerinum assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Cladosporium cucumerinum 0.0 %
Antifungal activity against Mycosphaerella arachidis assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Mycosphaerella arachidis 21.4 %
Antifungal activity against Botryosphaeria berengeriana assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Botryosphaeria berengeriana 22.7 %
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Alternaria solani 7.1 %
Antifungal activity against Fusarium graminearum assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Fusarium graminearum 6.7 %
Plant growth regulatory activity in Cucumis sativus (cucumber) seed assessed as number of root at 10 mg/L at 26 degC measured after 5 days Cucumis sativus -3.6 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 375 kg/ha measured after postemergence treatment Amaranthus retroflexus 92.3 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 375 kg/ha measured after postemergence treatment Brassica napus 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 750 kg/ha measured after postemergence treatment Amaranthus retroflexus 100.0 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 750 kg/ha measured after postemergence treatment Brassica napus 100.0 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Digitaria sanguinalis 18.6 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Medicago sativa 1.5 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Amaranthus retroflexus 13.7 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Brassica napus 68.9 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Digitaria sanguinalis 89.9 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Medicago sativa 41.3 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Amaranthus retroflexus 100.0 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Brassica napus 100.0 %
Phytotoxicity against Zea mays (maize) at 750 g/ha Zea mays None
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 75 g/ha applied through spraying after first true leaf expanded Brassica napus 36.8 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 300 g/ha applied through spraying after first true leaf expanded Brassica napus 100.0 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 1500 g/ha applied through spraying after first true leaf expanded Brassica napus 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 75 g/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 52.3 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 300 g/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 96.2 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 1500 g/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 100.0 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 75 g/ha applied through spraying after first true leaf expanded Medicago sativa 36.3 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 300 g/ha applied through spraying after first true leaf expanded Medicago sativa 57.5 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 1500 g/ha applied through spraying after first true leaf expanded Medicago sativa 76.2 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha applied through spraying after first true leaf expanded Brassica napus 80.6 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 1.5 kg/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 100.0 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 1.5 kg/ha applied through spraying after first true leaf expanded Medicago sativa 75.0 %
Herbicidal activity against Medicago sativa (alfalfa) Medicago sativa 39.3 g/ha Herbicidal activity against Medicago sativa (alfalfa) Medicago sativa 4.35 g/ha
Herbicidal activity against Medicago sativa (alfalfa) at 37.50 g/ha Medicago sativa 88.9 %
Herbicidal activity against Medicago sativa (alfalfa) at 18.75 g/ha Medicago sativa 80.6 %
Herbicidal activity against Medicago sativa (alfalfa) at 75 g/ha Medicago sativa 95.3 %
Herbicidal activity against Medicago sativa (alfalfa) at 150 g/ha Medicago sativa 98.1 %

Cross References

Resources Reference
ChEMBL CHEMBL2251366
PubChem 76308245
CONTENTS