MolName : (6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one |
MolecularFormula : C18H10N3O5S2 |
Smiles : [O-][N+](c1ccc(/C=C2/Sc(scc3-c4cc([N+]([O-])=O)ccc4)[n+]3C2=O)cc1)=O |
InChI : InChI=1S/C18H10N3O5S2/c22-17-16(8-11-4-6-13(7-5-11)20(23)24)28-18-19(17)15(10-27-18)12-2-1-3-14(9-12)21(25)26/h1-10H/q+1 |
InChIK : KIBQVFDITSJBHJ-UHFFFAOYSA-N |
TotalMolweight : 412.425 |
Molweight : 412.425 |
MonoisotopicMass : 412.006187 |
CLogP : -1.1601 |
CLogS : -6.455 |
H Acceptors : 8 |
TotalSurfaceArea : 279.81 |
Relative PSA : 0.40917 |
PolarSurfaceArea : 166.13 |
Druglikeness : -4.135 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium; aromatic nitro |
Shape Index : 0.57143 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |