1-(2,6-BIS(4-BROMOPHENYL)-3-METHYLPIPERIDIN-4-YLIDENE)-2-(BENZOTHIAZOL-2-YL)HYDRAZINE

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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 LPYGEVVDKMRJEY-MWAVMZGNSA-N
Smiles CC1C(NC(C/C/1=N\Nc2nc3ccccc3s2)c4ccc(Br)cc4)c5ccc(Br)cc5
InChI
InChI=1S/C25H22Br2N4S/c1-15-21(30-31-25-29-20-4-2-3-5-23(20)32-25)14-22(16-6-10-18(26)11-7-16)28-24(15)17-8-12-19(27)13-9-17/h2-13,15,22,24,28H,14H2,1H3,(H,29,31)/b30-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22Br2N4S
Molecular Weight 570.34
AlogP 7.22
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 77.55
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2296235
PubChem 76313120
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