N-{5-[(4-METHOXY-2-HYDROXYPHENYL)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 WLAVGEOYIIRNDD-ZXSNDDASSA-N
Smiles COc1ccc(\C=C\2/SC(N(NC(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccc(C)cc6)C2=O)c7ccc(O)cc7)c(O)c1
InChI
InChI=1S/C39H30N4O6S/c1-23-7-9-24(10-8-23)35-40-32-6-4-3-5-31(32)37(47)42(35)28-16-11-25(12-17-28)36(46)41-43-38(48)34(21-27-15-20-30(49-2)22-33(27)45)50-39(43)26-13-18-29(44)19-14-26/h3-22,39,44-45H,1-2H3,(H,41,46)/b34-21-

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H30N4O6S
Molecular Weight 682.74
AlogP 6.83
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 157.07
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2237534
PubChem 71598312
CONTENTS