2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
Formula:C33H25NO2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole is not a drug-like molecule.
| MolName | 2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole |
| MolecularFormula | C33H25NO2S |
| Smiles | C(c1ccccc1)Oc(ccc(/C=C/c1nc(c2ccccc2cc2)c2s1)c1)c1OCc1ccccc1 |
| InChI | InChI=1S/C33H25NO2S/c1-3-9-25(10-4-1)22-35-29-18-15-24(21-30(29)36-23-26-11-5-2-6-12-26)16-20-32-34-33-28-14-8-7-13-27(28)17-19-31(33)37-32/h1-21H,22-23H2 |
| InChIK | WMVKPOMKCKTSFX-UHFFFAOYSA-N |
| TotalMolweight | 499.633 |
| Molweight | 499.633 |
| MonoisotopicMass | 499.160599 |
| CLogP | 7.7644 |
| CLogS | -8.304 |
| H Acceptors | 3 |
| TotalSurfaceArea | 390.46 |
| Relative PSA | 0.13146 |
| PolarSurfaceArea | 59.59 |
| Druglikeness | 0.5343 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 31 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole | 2 - 2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
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