2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(5-nitrofuran-2-yl)methylideneamino]amino]ethanol
Formula:C14H12N4O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(5-nitrofuran-2-yl)methylideneamino]amino]ethanol is a drug-like molecule.
| MolName | 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(5-nitrofuran-2-yl)methylideneamino]amino]ethanol |
| MolecularFormula | C14H12N4O6S |
| Smiles | [O-][N+](c1ccc(/C=N\N(CCO)C(c2c3cccc2)=NS3(=O)=O)o1)=O |
| InChI | InChI=1S/C14H12N4O6S/c19-8-7-17(15-9-10-5-6-13(24-10)18(20)21)14-11-3-1-2-4-12(11)25(22,23)16-14/h1-6,9,19H,7-8H2 |
| InChIK | UBOPJMOZVZHUQI-UHFFFAOYSA-N |
| TotalMolweight | 364.337 |
| Molweight | 364.337 |
| MonoisotopicMass | 364.047756 |
| CLogP | 0.4036 |
| CLogS | -3.682 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 253.36 |
| Relative PSA | 0.44514 |
| PolarSurfaceArea | 149.67 |
| Druglikeness | 3.6847 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(5-nitrofuran-2-yl)methylideneamino]amino]ethanol | 2 - 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(5-nitrofuran-2-yl)methylideneamino]amino]ethanol
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