N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
Formula:C12H8N4O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine is a drug-like molecule.
| MolName | N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C12H8N4O2S2 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(cccc3)c3s2)s1)=O |
| InChI | InChI=1S/C12H8N4O2S2/c17-16(18)11-6-5-8(19-11)7-13-15-12-14-9-3-1-2-4-10(9)20-12/h1-7H,(H,14,15) |
| InChIK | RNCBOSXSWKARLU-UHFFFAOYSA-N |
| TotalMolweight | 304.354 |
| Molweight | 304.354 |
| MonoisotopicMass | 304.008866 |
| CLogP | 4.6075 |
| CLogS | -4.736 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 218.15 |
| Relative PSA | 0.48169 |
| PolarSurfaceArea | 139.58 |
| Druglikeness | -1.5722 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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