MolName : (5E)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione |
MolecularFormula : C20H16N2O5F2S |
Smiles : O=C(CN(C(/C(/S1)=C\c2ccc(-c(ccc(F)c3)c3F)o2)=O)C1=O)N1CCOCC1 |
InChI : InChI=1S/C20H16F2N2O5S/c21-12-1-3-14(15(22)9-12)16-4-2-13(29-16)10-17-19(26)24(20(27)30-17)11-18(25)23-5-7-28-8-6-23/h1-4,9-10H,5-8,11H2 |
InChIK : XNNFWYMWERAXBJ-UHFFFAOYSA-N |
TotalMolweight : 434.418 |
Molweight : 434.418 |
MonoisotopicMass : 434.074799 |
CLogP : 2.202 |
CLogS : -4.347 |
H Acceptors : 7 |
TotalSurfaceArea : 303.26 |
Relative PSA : 0.28959 |
PolarSurfaceArea : 105.36 |
Druglikeness : 3.8171 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : limit! methylene-thiazolidine-2,4-dione |
Shape Index : 0.6 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |