(5R)-5-VINYL-1,3-OXAZOLIDINE-2-THIONE


UNII	2N815D740R
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	UZQVYLOFLQICCT-SCSAIBSYSA-N
Smiles	C=C[C@@H]1CNC(=S)O1
InChI	InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C5H7NOS
Molecular Weight	129.18
AlogP	1.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	53.35
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	8.0

Assay Description	Organism	Bioactivity
Antigerminative activity against Lactuca sativa (lettuce) seeds at 24 to 32 mM after 7 days relative to control	Lactuca sativa	None
Antigerminative activity against Lactuca sativa (lettuce) seeds up to 16 mM after 7 days relative to control	Lactuca sativa	None
Toxicity against Lactuca sativa (lettuce) assessed as root tissue rotting at 32 mM after 7 days	Lactuca sativa	None
Toxicity against Lactuca sativa (lettuce) assessed as decrease in root hair at 24 to 32 mM after 7 days	Lactuca sativa	None
Toxicity against Lactuca sativa (lettuce) assessed as branched root formation at low concentration after 7 days	Lactuca sativa	None
Toxicity against Lactuca sativa (lettuce) assessed as Inhibition of root growth at 8 to 32 mM after 7 days relative to control	Lactuca sativa	None
Toxicity against Lactuca sativa (lettuce) assessed as Inhibition of root growth at 4 mM after 7 days relative to control	Lactuca sativa	40.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL442589
FDA SRS	2N815D740R
PubChem	3032313
SureChEMBL	SCHEMBL3500968
ZINC	ZINC05226611

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).