2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide
Formula:C16H11N4O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C16H11N4O4ClS |
| Smiles | [O-][N+](c(cc(/C=N\NC(CSc1nc(cccc2)c2o1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C16H11ClN4O4S/c17-11-6-5-10(7-13(11)21(23)24)8-18-20-15(22)9-26-16-19-12-3-1-2-4-14(12)25-16/h1-8H,9H2,(H,20,22) |
| InChIK | LRUOUUBMSREPDD-UHFFFAOYSA-N |
| TotalMolweight | 390.806 |
| Molweight | 390.806 |
| MonoisotopicMass | 390.018953 |
| CLogP | 3.3527 |
| CLogS | -6.073 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 280.38 |
| Relative PSA | 0.38876 |
| PolarSurfaceArea | 138.61 |
| Druglikeness | -0.38947 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide | 2 - 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide
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