N-{5-[(3-NITROPHENYL)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 DBBZDCLWUNQFFT-NVMPUMLXSA-N
Smiles Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\C(=C/c6cccc(c6)[N+](=O)[O-])\C5=O)c7ccc(O)cc7
InChI
InChI=1S/C38H27N5O6S/c1-23-9-11-25(12-10-23)34-39-32-8-3-2-7-31(32)36(46)41(34)28-17-13-26(14-18-28)35(45)40-42-37(47)33(22-24-5-4-6-29(21-24)43(48)49)50-38(42)27-15-19-30(44)20-16-27/h2-22,38,44H,1H3,(H,40,45)/b33-22-

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H27N5O6S
Molecular Weight 681.72
AlogP 6.98
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 173.42
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2237531
PubChem 66561250
CONTENTS