2-ETHOXYETHYL 3-((2-CHLOROTHIAZOL-5-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE

/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 KARPCFDOBUYODZ-SEYXRHQNSA-N
Smiles CCOCCOC(=O)\C(=C(/NCc1cnc(Cl)s1)\C(C)C)\C#N
InChI
InChI=1S/C15H20ClN3O3S/c1-4-21-5-6-22-14(20)12(7-17)13(10(2)3)18-8-11-9-19-15(16)23-11/h9-10,18H,4-6,8H2,1-3H3/b13-12-

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20ClN3O3S
Molecular Weight 357.86
AlogP 2.05
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 112.48
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol Amaranthus retroflexus 62.7 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 75 kg/ha during postemergence treatment protocol Brassica napus 63.8 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 750 kg/ha during postemergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 150 kg/ha during postemergence treatment protocol Brassica napus 69.4 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol Brassica napus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 750 kg/ha during postemergence treatment protocol Brassica napus 100.0 %
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction Spinacia oleracea 0.161 ppm Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction Spinacia oleracea 162.18 nM
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Digitaria sanguinalis 28.7 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Medicago sativa 15.7 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Brassica napus 70.3 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Amaranthus retroflexus 67.6 %
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Digitaria sanguinalis 45.6 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Medicago sativa 37.1 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Brassica napus 100.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 150 g/ha applied after expansion of true leaf Brassica napus 100.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 300 g/ha applied after expansion of true leaf Brassica napus 100.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 75 g/ha applied after expansion of true leaf Brassica napus 98.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 18.75 g/ha applied after expansion of true leaf Brassica napus 15.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 37.5 g/ha applied after expansion of true leaf Brassica napus 52.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 750 kg/ha applied after expansion of true leaf Amaranthus retroflexus 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 375 kg/ha applied after expansion of true leaf Amaranthus retroflexus 81.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 750 g/ha applied after expansion of true leaf Brassica napus 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 187.5 kg/ha applied after expansion of true leaf Amaranthus retroflexus 67.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 375 g/ha applied after expansion of true leaf Brassica napus 100.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf Brassica napus 100.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 187.5 g/ha applied after expansion of true leaf Brassica napus 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf Amaranthus retroflexus 96.0 %
Preemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 1.5 kg/ha applied immediately after seed planting Brassica napus 96.0 %
Postemergence herbicidal activity against Medicago sativa (alfalfa) under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf Medicago sativa 19.0 %
Pre-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 1.5 kg/ha applied immediately after seed planting Amaranthus retroflexus 54.0 %
Preemergence herbicidal activity against Medicago sativa (alfalfa) under greenhouse condition at 1.5 kg/ha applied immediately after seed planting Medicago sativa 16.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2228003
PubChem 11325791
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