MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
MolecularFormula : C29H22N2O6S |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nccs2)/C1=O |
InChI : InChI=1S/C29H22N2O6S/c32-26(20-9-10-22-23(16-20)36-13-12-35-22)24-25(31(28(34)27(24)33)29-30-11-14-38-29)19-7-4-8-21(15-19)37-17-18-5-2-1-3-6-18/h1-11,14-16,25,32H,12-13,17H2/t25-/m1/s1 |
InChIK : IFWYFQMLXCWIDV-RUZDIDTESA-N |
TotalMolweight : 526.568 |
Molweight : 526.568 |
MonoisotopicMass : 526.119858 |
CLogP : 4.3865 |
CLogS : -5.249 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 379.09 |
Relative PSA : 0.2745 |
PolarSurfaceArea : 126.43 |
Druglikeness : -6.8944 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47368 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 23 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |