3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-fluorophenyl)methylideneamino]amino]propanenitrile
Formula:C17H13N4O2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-fluorophenyl)methylideneamino]amino]propanenitrile is a drug-like molecule.
| MolName | 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-fluorophenyl)methylideneamino]amino]propanenitrile |
| MolecularFormula | C17H13N4O2FS |
| Smiles | N#CCCN(C(c1c2cccc1)=NS2(=O)=O)/N=C\c(cc1)ccc1F |
| InChI | InChI=1S/C17H13FN4O2S/c18-14-8-6-13(7-9-14)12-20-22(11-3-10-19)17-15-4-1-2-5-16(15)25(23,24)21-17/h1-2,4-9,12H,3,11H2 |
| InChIK | LPXRJDHQQSCAOE-UHFFFAOYSA-N |
| TotalMolweight | 356.38 |
| Molweight | 356.38 |
| MonoisotopicMass | 356.074324 |
| CLogP | 3.0836 |
| CLogS | -4.254 |
| H Acceptors | 6 |
| TotalSurfaceArea | 261.71 |
| Relative PSA | 0.26254 |
| PolarSurfaceArea | 94.27 |
| Druglikeness | -3.5167 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-fluorophenyl)methylideneamino]amino]propanenitrile | 2 - 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-fluorophenyl)methylideneamino]amino]propanenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off