2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-nitrophenyl)methylideneamino]amino]ethyl 4-bromobenzoate
Formula:C23H17N4O6BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-nitrophenyl)methylideneamino]amino]ethyl 4-bromobenzoate is not a drug-like molecule.
| MolName | 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-nitrophenyl)methylideneamino]amino]ethyl 4-bromobenzoate |
| MolecularFormula | C23H17N4O6BrS |
| Smiles | [O-][N+](c1ccc(/C=N\N(CCOC(c(cc2)ccc2Br)=O)C(c2c3cccc2)=NS3(=O)=O)cc1)=O |
| InChI | InChI=1S/C23H17BrN4O6S/c24-18-9-7-17(8-10-18)23(29)34-14-13-27(25-15-16-5-11-19(12-6-16)28(30)31)22-20-3-1-2-4-21(20)35(32,33)26-22/h1-12,15H,13-14H2 |
| InChIK | LHOVUXRIMZNXLV-UHFFFAOYSA-N |
| TotalMolweight | 557.38 |
| Molweight | 557.38 |
| MonoisotopicMass | 556.005217 |
| CLogP | 3.5171 |
| CLogS | -5.889 |
| H Acceptors | 10 |
| TotalSurfaceArea | 363.46 |
| Relative PSA | 0.29882 |
| PolarSurfaceArea | 142.6 |
| Druglikeness | -7.3318 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-nitrophenyl)methylideneamino]amino]ethyl 4-bromobenzoate | 2 - 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-nitrophenyl)methylideneamino]amino]ethyl 4-bromobenzoate
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