N-{5-[(4-METHOXYPHENYL)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 GEKDYTCCQIHNPM-XSVYLIDLSA-N
Smiles COc1ccc(\C=C\2/SC(N(NC(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccc(C)cc6)C2=O)c7ccc(O)cc7)cc1
InChI
InChI=1S/C39H30N4O5S/c1-24-7-11-26(12-8-24)35-40-33-6-4-3-5-32(33)37(46)42(35)29-17-13-27(14-18-29)36(45)41-43-38(47)34(23-25-9-21-31(48-2)22-10-25)49-39(43)28-15-19-30(44)20-16-28/h3-23,39,44H,1-2H3,(H,41,45)/b34-23-

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H30N4O5S
Molecular Weight 666.74
AlogP 7.07
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 136.84
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2237533
PubChem 71598373
CONTENTS