3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-(4-NITROPHENYL)-THIAZOLIDIN-4-ONE

/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 LZUFTPPXLNVEKX-UHFFFAOYSA-N
Smiles CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccc(cc4)[N+](=O)[O-])nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1
InChI
InChI=1S/C30H25N7O6S/c1-17-14-26(39)43-24-15-22(12-13-23(17)24)42-30-33-28(32-29(34-30)35(2)3)31-19-6-10-20(11-7-19)36-25(38)16-44-27(36)18-4-8-21(9-5-18)37(40)41/h4-15,27H,16H2,1-3H3,(H,31,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H25N7O6S
Molecular Weight 611.63
AlogP 6.6
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 180.89
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEMBL CHEMBL2237613
PubChem 76311805
CONTENTS