S(-)-2-(4-CHLOROPHENYL)-N-(5,7-DIMETHOXY-2H-[1,2,4]THIADIAZOLO[2,3-A]PYRIMIDIN-2-YLIDENE)-3-METHYL BUTANAMIDE

/static/temp/default.svg Search structure
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 UQPJYSKFSBMLMM-BAOKRACBSA-N
Smiles COC1=NC2=N\C(=N\C(=O)[C@@H](C(C)C)c3ccc(Cl)cc3)\SN2C(=C1)OC
InChI
InChI=1S/C18H19ClN4O3S/c1-10(2)15(11-5-7-12(19)8-6-11)16(24)21-18-22-17-20-13(25-3)9-14(26-4)23(17)27-18/h5-10,15H,1-4H3/b21-18-/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19ClN4O3S
Molecular Weight 406.89
AlogP 4.09
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 101.15
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of root growth at 100 ppm after 6 days by flat-utensil method relative to control Amaranthus retroflexus 95.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of stalk growth at 100 ppm after 6 days by flat-utensil method relative to control Amaranthus retroflexus 80.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of root growth at 50 ppm after 6 days by flat-utensil method relative to control Amaranthus retroflexus 40.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of stalk growth at 50 ppm after 6 days by flat-utensil method relative to control Amaranthus retroflexus 45.0 %
Herbicidal activity against Chenopodium ficifolium assessed as inhibition of root growth at 100 ppm after 6 days by flat-utensil method relative to control Chenopodium ficifolium 90.0 %
Herbicidal activity against Chenopodium ficifolium assessed as inhibition of stalk growth at 100 ppm after 6 days by flat-utensil method relative to control Chenopodium ficifolium 90.0 %
Herbicidal activity against Chenopodium ficifolium assessed as inhibition of root growth at 50 ppm after 6 days by flat-utensil method relative to control Chenopodium ficifolium 90.0 %
Herbicidal activity against Chenopodium ficifolium assessed as inhibition of stalk growth at 50 ppm after 6 days by flat-utensil method relative to control Chenopodium ficifolium 90.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of root growth at 100 ppm after 6 days by flat-utensil method relative to control Digitaria sanguinalis 80.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of stalk growth at 100 ppm after 6 days by flat-utensil method relative to control Digitaria sanguinalis 90.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of root growth at 50 ppm after 6 days by flat-utensil method relative to control Digitaria sanguinalis 40.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of stalk growth at 50 ppm after 6 days by flat-utensil method relative to control Digitaria sanguinalis 50.0 %
Herbicidal activity against Sorghum bicolor assessed as inhibition of root growth at 100 ppm after 6 days by flat-utensil method relative to control Sorghum bicolor 50.0 %
Herbicidal activity against Sorghum bicolor assessed as inhibition of stalk growth at 100 ppm after 6 days by flat-utensil method relative to control Sorghum bicolor 40.0 %
Herbicidal activity against Sorghum bicolor assessed as inhibition of root growth at 50 ppm after 6 days by flat-utensil method relative to control Sorghum bicolor 20.0 %
Herbicidal activity against Sorghum bicolor assessed as inhibition of stalk growth at 50 ppm after 6 days by flat-utensil method relative to control Sorghum bicolor 25.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root growth at 100 ppm after 6 days by flat-utensil method relative to control Echinochloa crus-galli 20.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of stalk growth at 100 ppm after 6 days by flat-utensil method relative to control Echinochloa crus-galli 70.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root growth at 50 ppm after 6 days by flat-utensil method relative to control Echinochloa crus-galli 20.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of stalk growth at 50 ppm after 6 days by flat-utensil method relative to control Echinochloa crus-galli 40.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2286208
CONTENTS