MolName : (Z)-N-benzyl-3-[(Z)-benzylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine |
MolecularFormula : C25H21N3O2S |
Smiles : C(c1ccccc1)/N=C1\SC=C(c(cc2)cc3c2OCCO3)N1/N=C\c1ccccc1 |
InChI : InChI=1S/C25H21N3O2S/c1-3-7-19(8-4-1)16-26-25-28(27-17-20-9-5-2-6-10-20)22(18-31-25)21-11-12-23-24(15-21)30-14-13-29-23/h1-12,15,17-18H,13-14,16H2 |
InChIK : DRPPUEFNBCZZTQ-UHFFFAOYSA-N |
TotalMolweight : 427.527 |
Molweight : 427.527 |
MonoisotopicMass : 427.135447 |
CLogP : 5.4469 |
CLogS : -5.977 |
H Acceptors : 5 |
TotalSurfaceArea : 327.29 |
Relative PSA : 0.19573 |
PolarSurfaceArea : 71.72 |
Druglikeness : -2.7773 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.48387 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |