(2S,2'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(4-HYDROXY-3-METHOXYPHENYL)THIAZOLIDIN-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 FCYLNVMVCQMYKW-HEVIKAOCSA-N
Smiles COc1cc(ccc1O)[C@@H]2SCC(=O)N2c3ccc(CCc4ccc(cc4)N5[C@@H](SCC5=O)c6ccc(O)c(OC)c6)cc3
InChI
InChI=1S/C34H32N2O6S2/c1-41-29-17-23(9-15-27(29)37)33-35(31(39)19-43-33)25-11-5-21(6-12-25)3-4-22-7-13-26(14-8-22)36-32(40)20-44-34(36)24-10-16-28(38)30(18-24)42-2/h5-18,33-34,37-38H,3-4,19-20H2,1-2H3/t33-,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H32N2O6S2
Molecular Weight 628.76
AlogP 6.56
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 44.0

Cross References

Resources Reference
ChEMBL CHEMBL2268792
PubChem 11331087
CONTENTS