N-{5-[(5-BROMO-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

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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 NASRTULLZJHRMO-HWIUFGAZSA-N
Smiles Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\C(=C/c6cc(Br)ccc6O)\C5=O)c7ccc(O)cc7
InChI
InChI=1S/C38H27BrN4O5S/c1-22-6-8-23(9-7-22)34-40-31-5-3-2-4-30(31)36(47)42(34)28-15-10-24(11-16-28)35(46)41-43-37(48)33(21-26-20-27(39)14-19-32(26)45)49-38(43)25-12-17-29(44)18-13-25/h2-21,38,44-45H,1H3,(H,41,46)/b33-21-

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H27BrN4O5S
Molecular Weight 731.61
AlogP 7.59
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 5.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2237240
PubChem 71598344
CONTENTS