2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
Formula:C16H12N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C16H12N4O4S |
| Smiles | [O-][N+](c1cccc(/C=N\NC(CSc2nc(cccc3)c3o2)=O)c1)=O |
| InChI | InChI=1S/C16H12N4O4S/c21-15(10-25-16-18-13-6-1-2-7-14(13)24-16)19-17-9-11-4-3-5-12(8-11)20(22)23/h1-9H,10H2,(H,19,21) |
| InChIK | DIUVGFWPQGWNKS-UHFFFAOYSA-N |
| TotalMolweight | 356.361 |
| Molweight | 356.361 |
| MonoisotopicMass | 356.057926 |
| CLogP | 2.7467 |
| CLogS | -5.337 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 264.96 |
| Relative PSA | 0.41138 |
| PolarSurfaceArea | 138.61 |
| Druglikeness | -0.42969 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| 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 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide | 2 - 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
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