2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
Formula:C22H17N5O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C22H17N5O5S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CN(C(c2c3cccc2)=NS3(=O)=O)c2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C22H17N5O5S/c28-21(24-23-14-16-10-12-18(13-11-16)27(29)30)15-26(17-6-2-1-3-7-17)22-19-8-4-5-9-20(19)33(31,32)25-22/h1-14H,15H2,(H,24,28) |
| InChIK | CNUKJZSGCWHIOH-UHFFFAOYSA-N |
| TotalMolweight | 463.473 |
| Molweight | 463.473 |
| MonoisotopicMass | 463.09504 |
| CLogP | 2.3887 |
| CLogS | -5.437 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 332.53 |
| Relative PSA | 0.33101 |
| PolarSurfaceArea | 145.4 |
| Druglikeness | -2.6421 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide | 2 - 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
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