(2S,2'S,5S,5'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(4-HYDROXY-3-METHOXYPHENYL)-5-METHYLTHIAZOLIDIN-4-ONE)

/static/temp/default.svg Search structure
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 ADEOTBRYOZQXKQ-FYQGPRJBSA-N
Smiles COc1cc(ccc1O)[C@@H]2S[C@@H](C)C(=O)N2c3ccc(CCc4ccc(cc4)N5[C@@H](S[C@@H](C)C5=O)c6ccc(O)c(OC)c6)cc3
InChI
InChI=1S/C36H36N2O6S2/c1-21-33(41)37(35(45-21)25-11-17-29(39)31(19-25)43-3)27-13-7-23(8-14-27)5-6-24-9-15-28(16-10-24)38-34(42)22(2)46-36(38)26-12-18-30(40)32(20-26)44-4/h7-22,35-36,39-40H,5-6H2,1-4H3/t21-,22-,35-,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H36N2O6S2
Molecular Weight 656.81
AlogP 7.53
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 150.13
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2269072
PubChem 11239226
CONTENTS