N-{5-[(1-HYDROXY(2-NAPHTHYL))METHYLENE)]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}-CARBOXAMIDE

/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 IYPDWGMLKGVZCL-IBTHDSTKSA-N
Smiles Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\C(=C/c6ccc7ccccc7c6O)\C5=O)c8ccc(O)cc8
InChI
InChI=1S/C42H30N4O5S/c1-25-10-12-27(13-11-25)38-43-35-9-5-4-8-34(35)40(50)45(38)31-20-16-28(17-21-31)39(49)44-46-41(51)36(52-42(46)29-18-22-32(47)23-19-29)24-30-15-14-26-6-2-3-7-33(26)37(30)48/h2-24,42,47-48H,1H3,(H,44,49)/b36-24-

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H30N4O5S
Molecular Weight 702.78
AlogP 7.75
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 147.84
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 52.0

Cross References

Resources Reference
ChEMBL CHEMBL2237243
PubChem 71598436
CONTENTS