2-ETHOXYETHYL 3-((2-CHLOROTHIAZOL-5-YL)METHYLAMINO)-2-CYANOBUT-2-ENOATE


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	PWRLAZHNVUUDHU-LUAWRHEFSA-N
Smiles	CCOCCOC(=O)\C(=C(\C)/NCc1cnc(Cl)s1)\C#N
InChI	InChI=1S/C13H16ClN3O3S/c1-3-19-4-5-20-12(18)11(6-15)9(2)16-7-10-8-17-13(14)21-10/h8,16H,3-5,7H2,1-2H3/b11-9-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H16ClN3O3S
Molecular Weight	329.8
AlogP	1.2
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	112.47
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 750 kg/ha applied after expansion of true leaf	Amaranthus retroflexus	98.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 375 kg/ha applied after expansion of true leaf	Amaranthus retroflexus	78.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 750 g/ha applied after expansion of true leaf	Brassica napus	96.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 187.5 kg/ha applied after expansion of true leaf	Amaranthus retroflexus	73.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 375 g/ha applied after expansion of true leaf	Brassica napus	59.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf	Brassica napus	95.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 187.5 g/ha applied after expansion of true leaf	Brassica napus	39.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf	Amaranthus retroflexus	100.0 %
Preemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 1.5 kg/ha applied immediately after seed planting	Brassica napus	93.0 %
Postemergence herbicidal activity against Medicago sativa (alfalfa) under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf	Medicago sativa	94.0 %
Pre-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 1.5 kg/ha applied immediately after seed planting	Amaranthus retroflexus	87.0 %
Preemergence herbicidal activity against Medicago sativa (alfalfa) under greenhouse condition at 1.5 kg/ha applied immediately after seed planting	Medicago sativa	47.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269094
PubChem	11163307

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).