UNII 3ESS44NI1F
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 PYZSVQVRHDXQSL-UHFFFAOYSA-N
Smiles O=C1C2=C(SC(=C(S2)C#N)C#N)C(=O)c3ccccc13
InChI
InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H4N2O2S2
Molecular Weight 296.32
AlogP 1.69
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 132.32
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
In vivo antifungal activity against Colletotrichum coccodes infected red pepper seedlings assessed as control of red pepper anthracnose development at 10 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Colletotrichum coccodes 20.0 %
In vivo antifungal activity against Colletotrichum coccodes infected red pepper seedlings assessed as control of red pepper anthracnose development at 50 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Colletotrichum coccodes 100.0 %
Fungicidal activity against Neofusicoccum luteum infected Pinot noir grapevine assessed as pathogen incidence at 39 g AI /100 L applied 24 hr prior inoculation to pruning wound measured after 3 months Neofusicoccum luteum 30.0 %
Fungicidal activity against Neofusicoccum luteum infected Pinot noir grapevine assessed as dieback lesion length at 39 g AI /100 L applied 24 hr prior inoculation to pruning wound measured after 3 months Neofusicoccum luteum 49.6 mm
Fungicidal activity against Diplodia mutila Q assessed as conidial germination inhibition after 48 hr Diplodia mutila 11.39 mgAi/L
Fungicidal activity against Diplodia mutila F (12)2 assessed as conidial germination inhibition after 48 hr Diplodia mutila 11.39 mgAi/L
Fungicidal activity against Diplodia mutila Iso-2 assessed as conidial germination inhibition after 48 hr Diplodia mutila 11.39 mgAi/L
Fungicidal activity against Neofusicoccum luteum N(12)2 assessed as conidial germination inhibition after 48 hr Neofusicoccum luteum 19.11 mgAi/L
Fungicidal activity against Neofusicoccum luteum M (13)8 assessed as conidial germination inhibition after 48 hr Neofusicoccum luteum 19.11 mgAi/L
Fungicidal activity against Neofusicoccum luteum G(s)-1 assessed as conidial germination inhibition after 48 hr Neofusicoccum luteum 19.11 mgAi/L
Fungicidal activity against Neofusicoccum australe J-3 assessed as conidial germination inhibition after 48 hr Neofusicoccum australe 19.1 mgAi/L
Fungicidal activity against Neofusicoccum australe Mel-2 assessed as conidial germination inhibition after 48 hr Neofusicoccum australe 19.1 mgAi/L
Fungicidal activity against Neofusicoccum australe Kat-1 assessed as conidial germination inhibition after 48 hr Neofusicoccum australe 19.1 mgAi/L
Fungicidal activity against Diplodia mutila Q assessed as mycelial growth inhibition after 48 hr Diplodia mutila 44.87 mgAi/L
Fungicidal activity against Diplodia mutila Iso-2 assessed as mycelial growth inhibition after 48 hr Diplodia mutila 44.87 mgAi/L
Fungicidal activity against Diplodia mutila F (12)2 assessed as mycelial growth inhibition after 48 hr Diplodia mutila 44.87 mgAi/L
Fungicidal activity against Neofusicoccum luteum M (13)8 assessed as mycelial growth inhibition after 48 hr Neofusicoccum luteum 73.41 mgAi/L
Fungicidal activity against Neofusicoccum luteum N(12)2 assessed as mycelial growth inhibition after 48 hr Neofusicoccum luteum 73.41 mgAi/L
Fungicidal activity against Neofusicoccum luteum G(s)-1 assessed as mycelial growth inhibition after 48 hr Neofusicoccum luteum 73.41 mgAi/L
Fungicidal activity against Neofusicoccum australe J-3 assessed as mycelial growth inhibition after 48 hr Neofusicoccum australe 58.9 mgAi/L
Fungicidal activity against Neofusicoccum australe Mel-2 assessed as mycelial growth inhibition after 48 hr Neofusicoccum australe 58.9 mgAi/L
Fungicidal activity against Neofusicoccum australe Kat-1 assessed as mycelial growth inhibition after 48 hr Neofusicoccum australe 58.9 mgAi/L

Cross References

Resources Reference
ChEMBL CHEMBL2228641
FDA SRS 3ESS44NI1F
PubChem 18771
SureChEMBL SCHEMBL20978
ZINC ZINC01755317