2-BROMO-N-(2-(1-CHLORO-4-(3,4-DICHLOROPHENYL)-3,4-DIHYDRONAPHTHALEN-2-YL)-4-OXOTHIAZOLIDIN-3-YL)-5-METHOXYBENZAMIDE

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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 FDOQNEKCGTVVCN-UHFFFAOYSA-N
Smiles COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)C3=C(Cl)c4ccccc4C(C3)c5ccc(Cl)c(Cl)c5
InChI
InChI=1S/C27H20BrCl3N2O3S/c1-36-15-7-8-21(28)19(11-15)26(35)32-33-24(34)13-37-27(33)20-12-18(14-6-9-22(29)23(30)10-14)16-4-2-3-5-17(16)25(20)31/h2-11,18,27H,12-13H2,1H3,(H,32,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H20BrCl3N2O3S
Molecular Weight 638.79
AlogP 7.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 83.94
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2283364
PubChem 76320015
CONTENTS