MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
MolecularFormula : C20H14N2O5S2 |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccs1)N(C1=O)c2nccs2)/C1=O |
InChI : InChI=1S/C20H14N2O5S2/c23-17(11-3-4-12-13(10-11)27-7-6-26-12)15-16(14-2-1-8-28-14)22(19(25)18(15)24)20-21-5-9-29-20/h1-5,8-10,16,23H,6-7H2/b17-15+/t16-/m0/s1 |
InChIK : RYWYYFJHPBCWML-UYTDBDHRSA-N |
TotalMolweight : 426.472 |
Molweight : 426.472 |
MonoisotopicMass : 426.034413 |
CLogP : 2.905 |
CLogS : -3.918 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 291.51 |
Relative PSA : 0.39251 |
PolarSurfaceArea : 145.44 |
Druglikeness : -5.5834 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.44828 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 6 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |