ETHYL 2-(3,5-DIBROMO-4-HYDROXYBENZYLIDENE)-5-(4-METHOXYPHENYL)-7-METHYL-3-OXO-3,5-DIHYDRO-2H-THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLATE

/static/temp/default.svg Search structure
Molecule Category Free-form
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 CWHNVISACNFCOE-WQRHYEAKSA-N
Smiles CCOC(=O)C1=C(C)N=C2S\C(=C/c3cc(Br)c(O)c(Br)c3)\C(=O)N2C1c4ccc(OC)cc4
InChI
InChI=1S/C24H20Br2N2O5S/c1-4-33-23(31)19-12(2)27-24-28(20(19)14-5-7-15(32-3)8-6-14)22(30)18(34-24)11-13-9-16(25)21(29)17(26)10-13/h5-11,20,29H,4H2,1-3H3/b18-11-

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20Br2N2O5S
Molecular Weight 608.3
AlogP 5.69
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 113.73
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Arabidopsis thaliana
- 3200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2289486
PubChem 5758472
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