4,6-dichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
Formula:C12H6N4O2Cl2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4,6-dichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | 4,6-dichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C12H6N4O2Cl2S2 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc(sc2cc(Cl)c3)nc2c3Cl)s1)=O |
| InChI | InChI=1S/C12H6Cl2N4O2S2/c13-6-3-8(14)11-9(4-6)22-12(16-11)17-15-5-7-1-2-10(21-7)18(19)20/h1-5H,(H,16,17) |
| InChIK | PMTUGDRYGZSCAB-UHFFFAOYSA-N |
| TotalMolweight | 373.244 |
| Molweight | 373.244 |
| MonoisotopicMass | 371.93092 |
| CLogP | 5.8195 |
| CLogS | -6.208 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 248.99 |
| Relative PSA | 0.42202 |
| PolarSurfaceArea | 139.58 |
| Druglikeness | -1.5295 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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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1 - 4,6-dichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine | 2 - 4,6-dichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
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