N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide
Formula:C22H16N4O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide is a drug-like molecule.
| MolName | N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide |
| MolecularFormula | C22H16N4O4S2 |
| Smiles | [O-][N+](c(cc(/C=N\NC(COc1ccccc1)=O)cc1)c1Sc1nc(cccc2)c2s1)=O |
| InChI | InChI=1S/C22H16N4O4S2/c27-21(14-30-16-6-2-1-3-7-16)25-23-13-15-10-11-20(18(12-15)26(28)29)32-22-24-17-8-4-5-9-19(17)31-22/h1-13H,14H2,(H,25,27) |
| InChIK | FIDZFGMOKGBWJF-UHFFFAOYSA-N |
| TotalMolweight | 464.525 |
| Molweight | 464.525 |
| MonoisotopicMass | 464.061296 |
| CLogP | 4.1779 |
| CLogS | -6.583 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 340.97 |
| Relative PSA | 0.36733 |
| PolarSurfaceArea | 162.94 |
| Druglikeness | -0.64631 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide | 2 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide
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