MolName : N-[(Z)-(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine |
MolecularFormula : C16H11N4O2FS |
Smiles : [O-][N+](c1cccc(-c2csc(N/N=C\c(cc3)ccc3F)n2)c1)=O |
InChI : InChI=1S/C16H11FN4O2S/c17-13-6-4-11(5-7-13)9-18-20-16-19-15(10-24-16)12-2-1-3-14(8-12)21(22)23/h1-10H,(H,19,20) |
InChIK : JBBNYALNXCQGST-UHFFFAOYSA-N |
TotalMolweight : 342.353 |
Molweight : 342.353 |
MonoisotopicMass : 342.058674 |
CLogP : 5.2252 |
CLogS : -5.434 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 253.72 |
Relative PSA : 0.33391 |
PolarSurfaceArea : 111.34 |
Druglikeness : -2.6248 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |