3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-pyridin-2-ylmethylideneamino]amino]propanenitrile
Formula:C16H13N5O2S
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-pyridin-2-ylmethylideneamino]amino]propanenitrile is a drug-like molecule.
| MolName | 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-pyridin-2-ylmethylideneamino]amino]propanenitrile |
| MolecularFormula | C16H13N5O2S |
| Smiles | N#CCCN(C(c1c2cccc1)=NS2(=O)=O)/N=C\c1ncccc1 |
| InChI | InChI=1S/C16H13N5O2S/c17-9-5-11-21(19-12-13-6-3-4-10-18-13)16-14-7-1-2-8-15(14)24(22,23)20-16/h1-4,6-8,10,12H,5,11H2 |
| InChIK | TVSMLVIXQRHLBY-UHFFFAOYSA-N |
| TotalMolweight | 339.378 |
| Molweight | 339.378 |
| MonoisotopicMass | 339.078995 |
| CLogP | 2.0359 |
| CLogS | -3.169 |
| H Acceptors | 7 |
| TotalSurfaceArea | 254.12 |
| Relative PSA | 0.31355 |
| PolarSurfaceArea | 107.16 |
| Druglikeness | -2.5627 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-pyridin-2-ylmethylideneamino]amino]propanenitrile | 2 - 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-pyridin-2-ylmethylideneamino]amino]propanenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off