MolName : (5Z)-5-[(5-iodofuran-2-yl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione |
MolecularFormula : C14H13N2O5IS |
Smiles : O=C(CN(C(/C(/S1)=C/c(o2)ccc2I)=O)C1=O)N1CCOCC1 |
InChI : InChI=1S/C14H13IN2O5S/c15-11-2-1-9(22-11)7-10-13(19)17(14(20)23-10)8-12(18)16-3-5-21-6-4-16/h1-2,7H,3-6,8H2 |
InChIK : BSDLPQQVWYDXIX-UHFFFAOYSA-N |
TotalMolweight : 448.232 |
Molweight : 448.232 |
MonoisotopicMass : 447.958991 |
CLogP : 0.7847 |
CLogS : -2.72 |
H Acceptors : 7 |
TotalSurfaceArea : 257.08 |
Relative PSA : 0.34161 |
PolarSurfaceArea : 105.36 |
Druglikeness : 5.5359 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : limit! methylene-thiazolidine-2,4-dione |
Shape Index : 0.6087 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |