2-[(Z)-1-(4-nitrophenyl)-2-phenylethenyl]-1,3-benzothiazole
Formula:C21H14N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(Z)-1-(4-nitrophenyl)-2-phenylethenyl]-1,3-benzothiazole is a drug-like molecule.
| MolName | 2-[(Z)-1-(4-nitrophenyl)-2-phenylethenyl]-1,3-benzothiazole |
| MolecularFormula | C21H14N2O2S |
| Smiles | [O-][N+](c(cc1)ccc1/C(/c1nc(cccc2)c2s1)=C/c1ccccc1)=O |
| InChI | InChI=1S/C21H14N2O2S/c24-23(25)17-12-10-16(11-13-17)18(14-15-6-2-1-3-7-15)21-22-19-8-4-5-9-20(19)26-21/h1-14H |
| InChIK | WKCCWNAAUUPFDO-UHFFFAOYSA-N |
| TotalMolweight | 358.42 |
| Molweight | 358.42 |
| MonoisotopicMass | 358.077598 |
| CLogP | 3.5009 |
| CLogS | -5.681 |
| H Acceptors | 4 |
| TotalSurfaceArea | 270.46 |
| Relative PSA | 0.22831 |
| PolarSurfaceArea | 86.95 |
| Druglikeness | -3.781 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-1-(4-nitrophenyl)-2-phenylethenyl]-1,3-benzothiazole | 2 - 2-[(Z)-1-(4-nitrophenyl)-2-phenylethenyl]-1,3-benzothiazole
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