MolName : (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
MolecularFormula : C23H13N4O5ClS |
Smiles : [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c3ccncc3)\O)N2c2nc(ccc(Cl)c3)c3s2)c1)=O |
InChI : InChI=1S/C23H13ClN4O5S/c24-14-4-5-16-17(11-14)34-23(26-16)27-19(13-2-1-3-15(10-13)28(32)33)18(21(30)22(27)31)20(29)12-6-8-25-9-7-12/h1-11,19,29H/t19-/m1/s1 |
InChIK : YVDIZPPEFDJDLI-LJQANCHMSA-N |
TotalMolweight : 492.898 |
Molweight : 492.898 |
MonoisotopicMass : 492.029518 |
CLogP : 2.9202 |
CLogS : -5.361 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 334 |
Relative PSA : 0.34566 |
PolarSurfaceArea : 157.45 |
Druglikeness : -5.1645 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.41176 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 21 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |