METHYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-PHENYLACRYLATE

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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 ORLBGWGGVPFYPY-PXLXIMEGSA-N
Smiles COC(=O)\C(=C\c1ccccc1)\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2
InChI
InChI=1S/C26H21NO5S/c1-31-25(29)22(15-17-5-3-2-4-6-17)19-9-13-21(14-10-19)32-20-11-7-18(8-12-20)16-23-24(28)27-26(30)33-23/h2-15,23H,16H2,1H3,(H,27,28,30)/b22-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H21NO5S
Molecular Weight 459.51
AlogP 5.45
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 107.0
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2235956
PubChem 76311654
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