MolName : (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione |
MolecularFormula : C22H18N3O6ClS2 |
Smiles : [O-][N+](c(cc(/C=C(/C(N1CC(N2CCOCC2)=O)=O)\SC1=O)cc1)c1Sc(cc1)ccc1Cl)=O |
InChI : InChI=1S/C22H18ClN3O6S2/c23-15-2-4-16(5-3-15)33-18-6-1-14(11-17(18)26(30)31)12-19-21(28)25(22(29)34-19)13-20(27)24-7-9-32-10-8-24/h1-6,11-12H,7-10,13H2 |
InChIK : WCYLGRWUTOKJRF-UHFFFAOYSA-N |
TotalMolweight : 519.985 |
Molweight : 519.985 |
MonoisotopicMass : 519.032554 |
CLogP : 2.567 |
CLogS : -5.241 |
H Acceptors : 9 |
TotalSurfaceArea : 357.45 |
Relative PSA : 0.34024 |
PolarSurfaceArea : 163.34 |
Druglikeness : -0.62572 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
Shape Index : 0.58824 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |