2-[(E)-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole
Formula:C24H21N3O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole is a drug-like molecule.
| MolName | 2-[(E)-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole |
| MolecularFormula | C24H21N3O2S |
| Smiles | [O-][N+](c(cc(/C=C/c1nc(c2ccccc2cc2)c2s1)cc1)c1N1CCCCC1)=O |
| InChI | InChI=1S/C24H21N3O2S/c28-27(29)21-16-17(8-11-20(21)26-14-4-1-5-15-26)9-13-23-25-24-19-7-3-2-6-18(19)10-12-22(24)30-23/h2-3,6-13,16H,1,4-5,14-15H2 |
| InChIK | ODDHYHHTVCVLCO-UHFFFAOYSA-N |
| TotalMolweight | 415.516 |
| Molweight | 415.516 |
| MonoisotopicMass | 415.135447 |
| CLogP | 4.9796 |
| CLogS | -7.074 |
| H Acceptors | 5 |
| TotalSurfaceArea | 312.69 |
| Relative PSA | 0.20883 |
| PolarSurfaceArea | 90.19 |
| Druglikeness | -3.5298 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole | 2 - 2-[(E)-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole
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