5-nitro-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3-benzothiazole
Formula:C21H14N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3-benzothiazole is a drug-like molecule.
| MolName | 5-nitro-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3-benzothiazole |
| MolecularFormula | C21H14N2O2S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(/C=C/c(cc1)ccc1-c1ccccc1)n2)=O |
| InChI | InChI=1S/C21H14N2O2S/c24-23(25)18-11-12-20-19(14-18)22-21(26-20)13-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H |
| InChIK | XOAQIAIEMAHCEE-UHFFFAOYSA-N |
| TotalMolweight | 358.42 |
| Molweight | 358.42 |
| MonoisotopicMass | 358.077598 |
| CLogP | 4.6114 |
| CLogS | -6.562 |
| H Acceptors | 4 |
| TotalSurfaceArea | 272.25 |
| Relative PSA | 0.22681 |
| PolarSurfaceArea | 86.95 |
| Druglikeness | -4.3512 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65385 |
| 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 |
Click to Load Molecule:
1 - 5-nitro-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3-benzothiazole | 2 - 5-nitro-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3-benzothiazole
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off