METHYL 2-[5-(4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL)-6-FLUORO BENZOTHIAZOL-2-YLTHIO]ACETATE

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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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	YXXZPFGDJYQUPY-UHFFFAOYSA-N
Smiles	COC(=O)CSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1
InChI	InChI=1S/C14H11F3N4O3S2/c1-6-19-21(14(23)20(6)12(16)17)9-4-8-10(3-7(9)15)26-13(18-8)25-5-11(22)24-2/h3-4,12H,5H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H11F3N4O3S2
Molecular Weight	404.39
AlogP	3.1
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	128.63
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity	Reference
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	90.0 %
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	50.0 %
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	90.0 %
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	90.0 %
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	60.0 %
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	60.0 %
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	60.0 %
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	50.0 %
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	50.0 %
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	60.0 %
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	60.0 %
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	1080.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2286468
PubChem	71660317

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).