2-(3,4-DIFLUORO-BENZYLSULFANYL)-5-FLUORO-BENZOTHIAZOLE


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	IBKTYYPMULVZSP-UHFFFAOYSA-N
Smiles	Fc1ccc2sc(SCc3ccc(F)c(F)c3)nc2c1
InChI	InChI=1S/C14H8F3NS2/c15-9-2-4-13-12(6-9)18-14(20-13)19-7-8-1-3-10(16)11(17)5-8/h1-6H,7H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H8F3NS2
Molecular Weight	311.35
AlogP	5.2
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	66.42
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Colletotrichum gossypii assessed as inhibition of fungal growth at 50 ug/ml after 48 hr	Colletotrichum gossypii	74.0 %
Fungicidal activity against Dothiorella gregaria assessed as inhibition of fungal growth at 50 ug/ml after 48 hr	Dothiorella gregaria	78.0 %
Fungicidal activity against Botryotinia fuckeliana Pers assessed as inhibition of fungal growth at 50 ug/ml after 48 hr	Botryotinia fuckeliana	69.0 %
Fungicidal activity against Rhizoctonia solani assessed as inhibition of fungal growth at 50 ug/ml after 48 hr	Rhizoctonia solani	86.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2289452
PubChem	76320312

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).