2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((2-(2,2,2-TRIFLUOROETHOXY)THIAZOL-5-YL)METHYLAMINO)PENT-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 NHTZANKHLPBICG-YPKPFQOOSA-N
Smiles CCOCCOC(=O)\C(=C(/NCc1cnc(OCC(F)(F)F)s1)\C(C)C)\C#N
InChI
InChI=1S/C17H22F3N3O4S/c1-4-25-5-6-26-15(24)13(7-21)14(11(2)3)22-8-12-9-23-16(28-12)27-10-17(18,19)20/h9,11,22H,4-6,8,10H2,1-3H3/b14-13-

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22F3N3O4S
Molecular Weight 421.43
AlogP 2.7
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 121.71
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 150 kg/ha during postemergence treatment protocol Digitaria sanguinalis 11.3 %
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 75 kg/ha during postemergence treatment protocol Digitaria sanguinalis 8.0 %
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol Digitaria sanguinalis 94.6 %
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 750 kg/ha during postemergence treatment protocol Digitaria sanguinalis 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 150 kg/ha during postemergence treatment protocol Amaranthus retroflexus 98.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 75 kg/ha during postemergence treatment protocol Amaranthus retroflexus 76.7 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol Amaranthus retroflexus 91.4 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 75 kg/ha during postemergence treatment protocol Brassica napus 50.9 %
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 83.3 %
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 74.13 nM Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction Spinacia oleracea 0.074 ppm
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 34.6 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Medicago sativa 0.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Brassica napus 71.9 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Amaranthus retroflexus 51.0 %
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 95.2 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Medicago sativa 53.3 %
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 %

Cross References

Resources Reference
ChEMBL CHEMBL2227988
PubChem 24770333
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