N-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]benzamide
Formula:C22H15N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]benzamide is a drug-like molecule.
| MolName | N-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]benzamide |
| MolecularFormula | C22H15N3O3S |
| Smiles | [O-][N+](c1ccc(/C=C(\c2nc(cccc3)c3s2)/NC(c2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C22H15N3O3S/c26-21(16-6-2-1-3-7-16)23-19(14-15-10-12-17(13-11-15)25(27)28)22-24-18-8-4-5-9-20(18)29-22/h1-14H,(H,23,26) |
| InChIK | GLJXGCZOWVQSRB-UHFFFAOYSA-N |
| TotalMolweight | 401.445 |
| Molweight | 401.445 |
| MonoisotopicMass | 401.083412 |
| CLogP | 3.7013 |
| CLogS | -5.453 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 299.67 |
| Relative PSA | 0.28782 |
| PolarSurfaceArea | 116.05 |
| Druglikeness | -1.8493 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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