ETHYL 1-{5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]-6-FLUORO BENZOTHIAZOL-2-YLTHIO}PROPANOATE

/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 MLNCRMHCUGKDEY-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)Sc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1
InChI
InChI=1S/C16H15F3N4O3S2/c1-4-26-13(24)7(2)27-15-20-10-6-11(9(17)5-12(10)28-15)23-16(25)22(14(18)19)8(3)21-23/h5-7,14H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15F3N4O3S2
Molecular Weight 432.44
AlogP 3.93
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 128.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Post-emergence herbicidal activity against Senna tora assessed as plant growth inhibition at 75 g ai/ha Senna tora 90.0 %
Post-emergence herbicidal activity against Physalis alkekengi assessed as plant growth inhibition at 75 g ai/ha Physalis alkekengi 90.0 %
Post-emergence herbicidal activity against Raddix phytolaccae assessed as plant growth inhibition at 75 g ai/ha Raddix phytolaccae 90.0 %
Post-emergence herbicidal activity against Ammannia baccifera assessed as plant growth inhibition at 75 g ai/ha Ammannia baccifera 90.0 %
Post-emergence herbicidal activity against Ludwigia prostrata assessed as plant growth inhibition at 75 g ai/ha Ludwigia 90.0 %
Post-emergence herbicidal activity against Commelina communis (Asiatic dayflower) assessed as plant growth inhibition at 75 g ai/ha Commelina communis 90.0 %
Post-emergence herbicidal activity against Myosoton aquaticum assessed as plant growth inhibition at 75 g ai/ha Myosoton aquaticum 90.0 %
Post-emergence herbicidal activity against Sonchus asper assessed as plant growth inhibition at 75 g ai/ha Sonchus asper 100.0 %
Post-emergence herbicidal activity against Polygonum humifusum assessed as plant growth inhibition at 75 g ai/ha Polygonum humifusum 100.0 %
Post-emergence herbicidal activity against Solanum nigrum (black nightshade) assessed as plant growth inhibition at 75 g ai/ha Solanum nigrum 100.0 %
Post-emergence herbicidal activity against Capsella bursa-pastoris assessed as plant growth inhibition at 75 g ai/ha Capsella bursa-pastoris 100.0 %
Post-emergence herbicidal activity against Symphyotrichum subulatum assessed as plant growth inhibition at 75 g ai/ha Symphyotrichum subulatum 100.0 %
Post-emergence herbicidal activity against Boehmeria nivea assessed as plant growth inhibition at 75 g ai/ha Boehmeria nivea 100.0 %
Post-emergence herbicidal activity against Amaranthus spinosus assessed as plant growth inhibition at 75 g ai/ha Amaranthus spinosus 100.0 %
Post-emergence herbicidal activity against Eleusine indica assessed as plant growth inhibition at 75 g ai/ha Eleusine indica 100.0 %
Post-emergence herbicidal activity against Cerastium arvense assessed as plant growth inhibition at 75 g ai/ha Cerastium arvense 100.0 %
Post-emergence herbicidal activity against Veronica polita assessed as plant growth inhibition at 75 g ai/ha Veronica polita 100.0 %
Phytotoxicity against 4-leaf stage Triticum aestivum (wheat) plants assessed as plant growth inhibition at 150 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Triticum aestivum 80.0 %
Phytotoxicity against four-leaf stage Brassica napus (oilseed rape) plants assessed as plant growth inhibition at 150 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Brassica napus 100.0 %
Phytotoxicity against four-leaf stage Zea mays cv. Anjou (maize) plants assessed as plant growth inhibition at 150 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Zea mays 30.0 %
Phytotoxicity against four-leaf stage Gossypium hirsutum (cotton) plants assessed as plant growth inhibition at 150 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Gossypium hirsutum 70.0 %
Phytotoxicity against 4-leaf stage Glycine max (soybean) plants assessed as plant growth inhibition at 150 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Glycine max 0.0 %
Phytotoxicity against four-leaf stage Oryza sativa (rice) plants assessed as plant growth inhibition at 150 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Oryza sativa 50.0 %
Phytotoxicity against 4-leaf stage Triticum aestivum (wheat) plants assessed as plant growth inhibition at 75 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Triticum aestivum None
Phytotoxicity against four-leaf stage Brassica napus (oilseed rape) plants assessed as plant growth inhibition at 75 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Brassica napus None
Phytotoxicity against four-leaf stage Zea mays cv. Anjou (maize) plants assessed as plant growth inhibition at 75 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Zea mays None
Phytotoxicity against 4-leaf stage Glycine max (soybean) plants assessed as plant growth inhibition at 75 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Glycine max 0.0 %
Phytotoxicity against four-leaf stage Gossypium hirsutum (cotton) plants assessed as plant growth inhibition at 75 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Gossypium hirsutum None
Phytotoxicity against four-leaf stage Oryza sativa (rice) plants assessed as plant growth inhibition at 75 g ai/ha applied through spraying measured 30 days after compound treatment under greenhouse conditions Oryza sativa None
Post-emergence herbicidal activity against Chenopodium album seedlings assessed as plant growth inhibition at 75 g ai/ha measured 15 days after compound treatment under greenhouse conditions Chenopodium album 60.0 %
Post-emergence herbicidal activity against Chenopodium album seedlings assessed as plant growth inhibition at 37.5 g ai/ha measured 15 days after compound treatment under greenhouse conditions Chenopodium album 60.0 %
Post-emergence herbicidal activity against Chenopodium album seedlings assessed as plant growth inhibition at 150 g ai/ha measured 15 days after compound treatment under greenhouse conditions Chenopodium album 90.0 %
Post emergence herbicidal activity against Amaranthus retroflexus seedlings assessed as plant growth inhibition at 75 g ai/ha measured 15 days after compound treatment under greenhouse conditions Amaranthus retroflexus 80.0 %
Post emergence herbicidal activity against Amaranthus retroflexus seedlings assessed as plant growth inhibition at 37.5 g ai/ha measured 15 days after compound treatment under greenhouse conditions Amaranthus retroflexus 80.0 %
Post emergence herbicidal activity against Amaranthus retroflexus seedlings assessed as plant growth inhibition at 150 g ai/ha measured 15 days after compound treatment under greenhouse conditions Amaranthus retroflexus 90.0 %
Post-emergence herbicidal activity against Brassica juncea seedlings assessed as plant growth inhibition at 75 g ai/ha measured 15 days after compound treatment under greenhouse conditions Brassica juncea 90.0 %
Post-emergence herbicidal activity against Brassica juncea seedlings assessed as plant growth inhibition at 37.5 g ai/ha measured 15 days after compound treatment under greenhouse conditions Brassica juncea 90.0 %
Post-emergence herbicidal activity against Brassica juncea seedlings assessed as plant growth inhibition at 150 g ai/ha measured 15 days after compound treatment under greenhouse conditions Brassica juncea 90.0 %
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) seedlings assessed as plant growth inhibition at 75 g ai/ha measured 15 days after compound treatment under greenhouse conditions Setaria faberi 90.0 %
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) seedlings assessed as plant growth inhibition at 37.5 g ai/ha measured 15 days after compound treatment under greenhouse conditions Setaria faberi 90.0 %
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) seedlings assessed as plant growth inhibition at 150 g ai/ha measured 15 days after compound treatment under greenhouse conditions Setaria faberi 90.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) seedlings assessed as plant growth inhibition at 75 g ai/ha measured 15 days after compound treatment under greenhouse conditions Digitaria sanguinalis 80.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) seedlings assessed as plant growth inhibition at 37.5 g ai/ha measured 15 days after compound treatment under greenhouse conditions Digitaria sanguinalis 80.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) seedlings assessed as plant growth inhibition at 150 g ai/ha measured 15 days after compound treatment under greenhouse conditions Digitaria sanguinalis 90.0 %
Post emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) seedlings assessed as plant growth inhibition at 75 g ai/ha measured 15 days after compound treatment under greenhouse conditions Echinochloa crus-galli 80.0 %
Post emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) seedlings assessed as plant growth inhibition at 37.5 g ai/ha measured 15 days after compound treatment under greenhouse conditions Echinochloa crus-galli 80.0 %
Post emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) seedlings assessed as plant growth inhibition at 150 g ai/ha measured 15 days after compound treatment under greenhouse conditions Echinochloa crus-galli 90.0 %
Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay Nicotiana tabacum 240.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2286234
PubChem 71660295
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