2-N-ETHOXYPHTHALIMIDO-3-(4-N,N-DIMETHYLBENZYLIDENE)-6,6-DIPHENYL-3,3A-DIHYDRO-2H-IMIDAZO [2,1-B]PYRAZOLO[3,4-D][1,3]THIAZOL-7(6H)-ONE

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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 CIFVINMKNZLHMI-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)C2C3SC4=NC(C(=O)N4C3=NN2CCON5C(=O)c6ccccc6C5=O)(c7ccccc7)c8ccccc8
InChI
InChI=1S/C36H30N6O4S/c1-39(2)26-19-17-23(18-20-26)29-30-31(38-40(29)21-22-46-42-32(43)27-15-9-10-16-28(27)33(42)44)41-34(45)36(37-35(41)47-30,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-20,29-30H,21-22H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H30N6O4S
Molecular Weight 642.73
AlogP 5.48
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 8.0
Polar Surface Area 123.42
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2235141
PubChem 76315174
CONTENTS