5-(2,6-DIFLUOROPHENYL)-2-(2-METHYL-4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE


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	CEKLGSHYXUXULS-UHFFFAOYSA-N
Smiles	Cc1cc(OC(F)(F)F)ccc1N2SC(=NC2=O)c3c(F)cccc3F
InChI	InChI=1S/C16H9F5N2O2S/c1-8-7-9(25-16(19,20)21)5-6-12(8)23-15(24)22-14(26-23)13-10(17)3-2-4-11(13)18/h2-7H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H9F5N2O2S
Molecular Weight	388.31
AlogP	6.88
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	67.2
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
Ovicidal activity against third-instar larvae of Spodoptera litura in paraffin paper assessed as egg mortality at 31 to 125 ppm at 25 degC, 65% RH measured after 7 days by egg dipping method	Spodoptera litura	90.0 %
Insecticidal activity against third-instar larvae of Spodoptera litura in compound treated sweet potato leaves assessed as mortality at 8 to 31 ppm at 25 degC, 65% RH measured after 5 days by leaf dipping method	Spodoptera litura	90.0 %
Insecticidal activity against third-instar larvae Mythimna separata (Oriental armyworm) in compound treated maize leaves assessed as mortality at 0.1 ppm at 25 degC, 65% RH measured after 5 days by leaf dipping method	Mythimna separata	90.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2288120
PubChem	13881144

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).

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).