PROPYL 3-(2,4-DIMETHOXYPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE

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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 IHMSIUVHOIVXPC-KOEQRZSOSA-N
Smiles CCCOC(=O)\C(=C\c1ccc(OC)cc1OC)\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2
InChI
InChI=1S/C30H29NO7S/c1-4-15-37-29(33)25(17-21-9-14-24(35-2)18-26(21)36-3)20-7-12-23(13-8-20)38-22-10-5-19(6-11-22)16-27-28(32)31-30(34)39-27/h5-14,17-18,27H,4,15-16H2,1-3H3,(H,31,32,34)/b25-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H29NO7S
Molecular Weight 547.62
AlogP 6.29
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 125.46
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2236380
PubChem 76322586
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