2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
Formula:C16H12N4O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C16H12N4O3S2 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CSc2nc(cccc3)c3s2)=O)cc1)=O |
| InChI | InChI=1S/C16H12N4O3S2/c21-15(10-24-16-18-13-3-1-2-4-14(13)25-16)19-17-9-11-5-7-12(8-6-11)20(22)23/h1-9H,10H2,(H,19,21) |
| InChIK | FADOIVAXZFRKRR-UHFFFAOYSA-N |
| TotalMolweight | 372.428 |
| Molweight | 372.428 |
| MonoisotopicMass | 372.035081 |
| CLogP | 2.9947 |
| CLogS | -5.559 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 271.21 |
| Relative PSA | 0.42495 |
| PolarSurfaceArea | 153.71 |
| Druglikeness | -0.35787 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide | 2 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off