(2S,2'S,5S,5'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(4-CHLOROPHENYL)-5-METHYLTHIAZOLIDIN-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 IKSHWMYEVSJTIS-OEZRKNEGSA-N
Smiles C[C@@H]1S[C@H](N(C1=O)c2ccc(CCc3ccc(cc3)N4[C@@H](S[C@@H](C)C4=O)c5ccc(Cl)cc5)cc2)c6ccc(Cl)cc6
InChI
InChI=1S/C34H30Cl2N2O2S2/c1-21-31(39)37(33(41-21)25-9-13-27(35)14-10-25)29-17-5-23(6-18-29)3-4-24-7-19-30(20-8-24)38-32(40)22(2)42-34(38)26-11-15-28(36)16-12-26/h5-22,33-34H,3-4H2,1-2H3/t21-,22-,33-,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H30Cl2N2O2S2
Molecular Weight 633.65
AlogP 9.38
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 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2268795
PubChem 11786980
CONTENTS