N-{5-[(3,4,5-TRIMETHOXYPHENYL)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 AYTRVVVWVIRJHP-NHYZDEDTSA-N
Smiles COc1cc(\C=C\2/SC(N(NC(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccc(C)cc6)C2=O)c7ccc(O)cc7)cc(OC)c1OC
InChI
InChI=1S/C41H34N4O7S/c1-24-9-11-26(12-10-24)37-42-32-8-6-5-7-31(32)39(48)44(37)29-17-13-27(14-18-29)38(47)43-45-40(49)35(53-41(45)28-15-19-30(46)20-16-28)23-25-21-33(50-2)36(52-4)34(22-25)51-3/h5-23,41,46H,1-4H3,(H,43,47)/b35-23-

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H34N4O7S
Molecular Weight 726.8
AlogP 7.03
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 155.29
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 53.0

Cross References

Resources Reference
ChEMBL CHEMBL2237537
PubChem 71597822
CONTENTS