(2S,2'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-PHENYLTHIAZOLIDIN-4-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 WEKDIRZCKHRWCE-ACHIHNKUSA-N
Smiles O=C1CS[C@H](N1c2ccc(CCc3ccc(cc3)N4[C@@H](SCC4=O)c5ccccc5)cc2)c6ccccc6
InChI
InChI=1S/C32H28N2O2S2/c35-29-21-37-31(25-7-3-1-4-8-25)33(29)27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)34-30(36)22-38-32(34)26-9-5-2-6-10-26/h1-10,13-20,31-32H,11-12,21-22H2/t31-,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H28N2O2S2
Molecular Weight 536.71
AlogP 7.08
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 91.22
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2268787
PubChem 11341645
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