2-(N-DIFLUOROACETYLIMINO)-5-METHYL-3-(3-TRIFLUOROMETHYLPHENYL)-1,3-THIAZOLINE

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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 ...

Structure

InChI Key JNXVDQMTZWUXRC-UNOMPAQXSA-N
Smiles CC1=CN(\C(=N\C(=O)C(F)F)\S1)c2cccc(c2)C(F)(F)F
InChI
InChI=1S/C13H9F5N2OS/c1-7-6-20(12(22-7)19-11(21)10(14)15)9-4-2-3-8(5-9)13(16,17)18/h2-6,10H,1H3/b19-12-

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9F5N2OS
Molecular Weight 336.28
AlogP 3.68
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 57.97
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Gossypium hirsutum (cotton) at 62.5 g/ha by selectivity assay Gossypium hirsutum 0.0 %
Phytotoxicity against Gossypium hirsutum (cotton) at 125 g/ha by selectivity assay Gossypium hirsutum 0.0 %
Herbicidal activity against Sida spinosa in field soil at 62.5 g/ha measured after 3 days by preemergence herbicidal activity tests Sida spinosa 100.0 %
Herbicidal activity against Sida spinosa in field soil at 125 g/ha measured after 3 days by preemergence herbicidal activity tests Sida spinosa 100.0 %
Herbicidal activity against Ipomoea nil (Japanese morning glory) in field soil at 62.5 g/ha measured after 3 days by pre-emergence herbicidal activity tests Ipomoea nil 100.0 %
Herbicidal activity against Ipomoea nil (Japanese morning glory) in field soil at 125 g/ha measured after 3 days by pre-emergence herbicidal activity tests Ipomoea nil 100.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) in field soil at 62.5 g/ha measured after 3 days by preemergence herbicidal activity tests Abutilon theophrasti 100.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) in field soil at 125 g/ha measured after 3 days by preemergence herbicidal activity tests Abutilon theophrasti 100.0 %
Herbicidal activity against Portulaca oleracea in field soil at 62.5 g/ha measured after 3 days by preemergence herbicidal activity tests Portulaca oleracea 100.0 %
Herbicidal activity against Portulaca oleracea in field soil at 125 g/ha measured after 3 days by preemergence herbicidal activity tests Portulaca oleracea 100.0 %
Herbicidal activity against Amaranthus viridis in field soil at 62.5 g/ha measured after 3 days by pre-emergence herbicidal activity tests Amaranthus viridis 100.0 %
Herbicidal activity against Amaranthus viridis in field soil at 125 g/ha measured after 3 days by pre-emergence herbicidal activity tests Amaranthus viridis 100.0 %
Herbicidal activity against Sorghum halepense (Johnson grass) in field soil at 62.5 g/ha measured after 3 days by preemergence herbicidal activity tests Sorghum halepense 90.0 %
Herbicidal activity against Sorghum halepense (Johnson grass) in field soil at 125 g/ha measured after 3 days by preemergence herbicidal activity tests Sorghum halepense 90.0 %
Herbicidal activity against Eleusine indica in field soil at 62.5 g/ha measured after 3 days by preemergence herbicidal activity tests Eleusine indica 90.0 %
Herbicidal activity against Eleusine indica in field soil at 125 g/ha measured after 3 days by preemergence herbicidal activity tests Eleusine indica 90.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) in field soil at 62.5 g/ha measured after 3 days by preemergence herbicidal activity tests Echinochloa crus-galli 90.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) in field soil at 125 g/ha measured after 3 days by preemergence herbicidal activity tests Echinochloa crus-galli 100.0 %
Herbicidal activity against Ipomoea nil (Japanese morning glory) in plastic pot assessed as killing at 500 g/ha under greenhouse for 20 days by pre-emergence herbicidal activity tests Ipomoea nil 100.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) in plastic pot assessed as killing at 500 g/ha under greenhouse for 20 days by preemergence herbicidal activity tests Abutilon theophrasti 100.0 %
Herbicidal activity against Echinochloa frumentacea (Japanese millet) in plastic pot assessed as killing at 500 g/ha under greenhouse for 20 days by preemergence herbicidal activity tests Echinochloa frumentacea 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2269797
SureChEMBL SCHEMBL8424239
CONTENTS