(2S,2'S,5S,5'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(3,4-DIMETHOXYPHENYL)-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 XKLMJHQMYXPXON-XWDGWKTRSA-N
Smiles COc1ccc(cc1OC)[C@@H]2S[C@@H](C)C(=O)N2c3ccc(CCc4ccc(cc4)N5[C@@H](S[C@@H](C)C5=O)c6ccc(OC)c(OC)c6)cc3
InChI
InChI=1S/C38H40N2O6S2/c1-23-35(41)39(37(47-23)27-13-19-31(43-3)33(21-27)45-5)29-15-9-25(10-16-29)7-8-26-11-17-30(18-12-26)40-36(42)24(2)48-38(40)28-14-20-32(44-4)34(22-28)46-6/h9-24,37-38H,7-8H2,1-6H3/t23-,24-,37-,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H40N2O6S2
Molecular Weight 684.86
AlogP 7.98
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 128.14
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2268796
PubChem 11445349
CONTENTS