2-(1-oxo-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-2-yl)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
Formula:C17H14N6O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1-oxo-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-2-yl)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1-oxo-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-2-yl)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide |
| MolecularFormula | C17H14N6O2S |
| Smiles | O=C(CN(C1=O)N=C2N1c(cccc1)c1SC2)N/N=C\c1ccncc1 |
| InChI | InChI=1S/C17H14N6O2S/c24-16(20-19-9-12-5-7-18-8-6-12)10-22-17(25)23-13-3-1-2-4-14(13)26-11-15(23)21-22/h1-9H,10-11H2,(H,20,24) |
| InChIK | SWKZCNRZCJXDFK-UHFFFAOYSA-N |
| TotalMolweight | 366.404 |
| Molweight | 366.404 |
| MonoisotopicMass | 366.089894 |
| CLogP | 0.6793 |
| CLogS | -4.278 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 265.08 |
| Relative PSA | 0.36261 |
| PolarSurfaceArea | 115.56 |
| Druglikeness | 7.1465 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-(1-oxo-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-2-yl)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide | 2 - 2-(1-oxo-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-2-yl)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
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