S(-)-N-(7-CHLORO-5-METHOXY-2H-[1,2,4]THIADIAZOLO[2,3-A]PYRIMIDIN-2-YLIDENE)-2-(4-CHLOROPHENYL)-3-METHYLBUTANAMIDE

/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 GXOKKWYTRAPCDW-NNLSSIJJSA-N
Smiles COC1=NC2=N\C(=N\C(=O)[C@@H](C(C)C)c3ccc(Cl)cc3)\SN2C(=C1)Cl
InChI
InChI=1S/C17H16Cl2N4O2S/c1-9(2)14(10-4-6-11(18)7-5-10)15(24)21-17-22-16-20-13(25-3)8-12(19)23(16)26-17/h4-9,14H,1-3H3/b21-17-/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16Cl2N4O2S
Molecular Weight 411.31
AlogP 4.45
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 91.92
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0
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 30.0 %
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 20.0 %
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 0.0 %
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 0.0 %
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 10.0 %
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 20.0 %
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 10.0 %
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 10.0 %
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 10.0 %
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 10.0 %
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 0.0 %
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 0.0 %
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 80.0 %
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 80.0 %
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 60.0 %
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 60.0 %
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 100.0 %
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 80.0 %
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 60.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2286210
CONTENTS