MolName : (5Z)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione |
MolecularFormula : C21H18N3O4F3S |
Smiles : O=C(CN(C(/C(/S1)=C/c2cccn2-c2cc(C(F)(F)F)ccc2)=O)C1=O)N1CCOCC1 |
InChI : InChI=1S/C21H18F3N3O4S/c22-21(23,24)14-3-1-4-15(11-14)26-6-2-5-16(26)12-17-19(29)27(20(30)32-17)13-18(28)25-7-9-31-10-8-25/h1-6,11-12H,7-10,13H2 |
InChIK : CEPSQDDQYMPGRU-UHFFFAOYSA-N |
TotalMolweight : 465.451 |
Molweight : 465.451 |
MonoisotopicMass : 465.097011 |
CLogP : 2.1487 |
CLogS : -5.374 |
H Acceptors : 7 |
TotalSurfaceArea : 319.53 |
Relative PSA : 0.25218 |
PolarSurfaceArea : 97.15 |
Druglikeness : -2.6087 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : limit! methylene-thiazolidine-2,4-dione |
Shape Index : 0.53125 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amides : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |