(Z)-1-(3-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine
Formula:C14H13N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(3-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine is a drug-like molecule.
| MolName | (Z)-1-(3-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine |
| MolecularFormula | C14H13N3O2S |
| Smiles | [O-][N+](c1cccc(/C=N\c2nc(CCCC3)c3s2)c1)=O |
| InChI | InChI=1S/C14H13N3O2S/c18-17(19)11-5-3-4-10(8-11)9-15-14-16-12-6-1-2-7-13(12)20-14/h3-5,8-9H,1-2,6-7H2 |
| InChIK | QQEZYGUUOOSGHV-UHFFFAOYSA-N |
| TotalMolweight | 287.342 |
| Molweight | 287.342 |
| MonoisotopicMass | 287.072847 |
| CLogP | 3.0301 |
| CLogS | -4.577 |
| H Acceptors | 5 |
| TotalSurfaceArea | 217.69 |
| Relative PSA | 0.33653 |
| PolarSurfaceArea | 99.31 |
| Druglikeness | -8.0731 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-1-(3-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine | 2 - (Z)-1-(3-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine
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