RHODANINE-3-ACETIC ACID

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Synonyms
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 JGRMXPSUZIYDRR-UHFFFAOYSA-N
Smiles OC(=O)CN1C(=O)CSC1=S
InChI
InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5NO3S2
Molecular Weight 191.23
AlogP 0.63
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 115.0
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Toxicity in ip dosed Mus musculus ddY (mouse) assessed as mortality after 1 to 7 days Mus musculus 510.5 mg.kg-1
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 4 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 450 mg/kg, ip after 3 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 550 mg/kg, ip after 3 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 500 mg/kg, ip after 3 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 650 mg/kg, ip after 3 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 600 mg/kg, ip after 3 days Mus musculus 60.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 3 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 450 mg/kg, ip after 2 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 550 mg/kg, ip after 2 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 500 mg/kg, ip after 2 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 650 mg/kg, ip after 2 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 600 mg/kg, ip after 2 days Mus musculus 60.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 2 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 450 mg/kg, ip after 1 day Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 550 mg/kg, ip after 1 day Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 500 mg/kg, ip after 1 day Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 650 mg/kg, ip after 1 day Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 600 mg/kg, ip after 1 day Mus musculus 20.0 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll b level at 3 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 7.05 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 1 day Mus musculus 0.0 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll b level at 5 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 7.35 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll b level at 3 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 3.76 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll b level at 1 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 5.48 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll a level at 3 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 18.01 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll a level at 5 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 17.08 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll a level at 1 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 14.1 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll a level at 3 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 10.17 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 450 mg/kg, ip after 7 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 500 mg/kg, ip after 7 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 600 mg/kg, ip after 7 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 550 mg/kg, ip after 7 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 650 mg/kg, ip after 7 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 7 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 450 mg/kg, ip after 6 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 550 mg/kg, ip after 6 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 500 mg/kg, ip after 6 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 650 mg/kg, ip after 6 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 600 mg/kg, ip after 6 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 6 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 450 mg/kg, ip after 5 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 550 mg/kg, ip after 5 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 500 mg/kg, ip after 5 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 600 mg/kg, ip after 5 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 650 mg/kg, ip after 5 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 5 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 450 mg/kg, ip after 4 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 550 mg/kg, ip after 4 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 500 mg/kg, ip after 4 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 650 mg/kg, ip after 4 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 600 mg/kg, ip after 4 days Mus musculus 80.0 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as total chlorophyll level at 5 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 24.42 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as total chlorophyll level at 3 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 25.06 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as total chlorophyll level at 1 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 19.57 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as total chlorophyll level at 3 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 13.99 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as root growth at 3 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 57.0 mm
Growth inhibition of Brassica rapa subsp. oleifera assessed as root growth at 5 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 57.1 mm
Growth inhibition of Brassica rapa subsp. oleifera assessed as root growth at 1 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 39.8 mm
Growth inhibition of Brassica rapa subsp. oleifera assessed as root growth at 3 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 18.3 mm
Antibacterial activity against Escherichia coli CCARM 1356 assessed as growth inhibition after 20 hr by two-fold serial dilution method Escherichia coli 64.0 ug.mL-1
Antibacterial activity against Escherichia coli CCARM 1924 assessed as growth inhibition after 20 hr by two-fold serial dilution method Escherichia coli 64.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus KCTC 503 assessed as growth inhibition after 20 hr by two-fold serial dilution method Staphylococcus aureus 64.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus subsp. aureus RN4220 assessed as growth inhibition after 20 hr by two-fold serial dilution method Staphylococcus aureus subsp. aureus RN4220 64.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL224441
PubChem 79793
SureChEMBL SCHEMBL250012
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