S(-)-2-(4-CHLOROPHENYL)-N-(5,7-DIMETHYL-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 MOCBZKFSSHQOBA-BAOKRACBSA-N
Smiles CC(C)[C@H](C(=O)\N=C\1/SN2C(=CC(=NC2=N1)C)C)c3ccc(Cl)cc3
InChI
InChI=1S/C18H19ClN4OS/c1-10(2)15(13-5-7-14(19)8-6-13)16(24)21-18-22-17-20-11(3)9-12(4)23(17)25-18/h5-10,15H,1-4H3/b21-18-/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19ClN4OS
Molecular Weight 374.89
AlogP 3.82
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 82.69
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 25.0
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 100.0 %
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 95.0 %
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 50.0 %
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 50.0 %
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 85.0 %
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 80.0 %
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 50.0 %
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 50.0 %
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 45.0 %
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 55.0 %
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 20.0 %
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 25.0 %
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 20.0 %
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 30.0 %
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 80.0 %
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 30.0 %
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 50.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2286207
CONTENTS