5-(2-CHLOROPHENYL)-2-(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	JHTYGSOLJNHOLD-UHFFFAOYSA-N
Smiles	FC(F)(F)Oc1ccc(cc1)N2SC(=NC2=O)c3ccccc3Cl
InChI	InChI=1S/C15H8ClF3N2O2S/c16-12-4-2-1-3-11(12)13-20-14(22)21(24-13)9-5-7-10(8-6-9)23-15(17,18)19/h1-8H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H8ClF3N2O2S
Molecular Weight	372.75
AlogP	6.65
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	24.0

Assay Description	Organism	Bioactivity
Metabolic stability in Spodoptera litura larvae feaces	Spodoptera litura	3.5 %
Stability of the compound in 0.1 N NaOH assessed as l-(2-chlorothiobenzoyl)-3-(4-trifluoromethoxyphenyl)urea level at 25 degC after 24 hr	None	3.5 %
Stability of the compound under natural condition at 25 degC for 24 hr	None	None
Stability of the compound in 0.1 N NaOH solution assessed as 1-(2-chlorobenzoyl)-3-(4-trifluoromethoxyphenyl)urea level at 25 degC after 24 hr	None	12.5 %
Metabolic stability in homogenized Spodoptera litura larvae	Spodoptera litura	10.4 %
Metabolic stability in homogenized Spodoptera litura larvae assessed as 1-(2-chlorobenzoyl)-3-(4-trifluoromethoxyphenyl)urea level	Spodoptera litura	3.1 %
Ovicidal activity against third-instar larvae of Spodoptera litura in paraffin paper assessed as egg mortality at 1 to 4 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 0.25 to 1 ppm at 25 degC, 65% RH measured after 5 days by leaf dipping method	Mythimna separata	90.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2288137
PubChem	13532328

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).