METHYL 2-(2-(1,7'-DIMETHYL-2'-PROPYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)ETHOXY)-5-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)BENZOATE

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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 UGCQXMLNDCDBGG-UHFFFAOYSA-N
Smiles CCCc1nc2c(C)cc(cc2n1CCOc3ccc(CC4SC(=O)NC4=O)cc3C(=O)OC)c5nc6ccccc6n5C
InChI
InChI=1S/C33H33N5O5S/c1-5-8-28-35-29-19(2)15-21(30-34-23-9-6-7-10-24(23)37(30)3)18-25(29)38(28)13-14-43-26-12-11-20(16-22(26)32(40)42-4)17-27-31(39)36-33(41)44-27/h6-7,9-12,15-16,18,27H,5,8,13-14,17H2,1-4H3,(H,36,39,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H33N5O5S
Molecular Weight 611.71
AlogP 6.81
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 142.63
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEMBL CHEMBL2260189
PubChem 10054486
SureChEMBL SCHEMBL6448930
CONTENTS