2-[(E)-2-(1,3-benzodioxol-5-yl)-1-phenoxyethenyl]-1,3-benzothiazole
Formula:C22H15NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-(1,3-benzodioxol-5-yl)-1-phenoxyethenyl]-1,3-benzothiazole is not a drug-like molecule.
| MolName | 2-[(E)-2-(1,3-benzodioxol-5-yl)-1-phenoxyethenyl]-1,3-benzothiazole |
| MolecularFormula | C22H15NO3S |
| Smiles | C1Oc(cc(/C=C(\c2nc(cccc3)c3s2)/Oc2ccccc2)cc2)c2O1 |
| InChI | InChI=1S/C22H15NO3S/c1-2-6-16(7-3-1)26-20(22-23-17-8-4-5-9-21(17)27-22)13-15-10-11-18-19(12-15)25-14-24-18/h1-13H,14H2 |
| InChIK | CPUGODKJVNXCFG-UHFFFAOYSA-N |
| TotalMolweight | 373.431 |
| Molweight | 373.431 |
| MonoisotopicMass | 373.077264 |
| CLogP | 5.2255 |
| CLogS | -5.717 |
| H Acceptors | 4 |
| TotalSurfaceArea | 277.05 |
| Relative PSA | 0.22137 |
| PolarSurfaceArea | 68.82 |
| Druglikeness | 1.0518 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(1,3-benzodioxol-5-yl)-1-phenoxyethenyl]-1,3-benzothiazole | 2 - 2-[(E)-2-(1,3-benzodioxol-5-yl)-1-phenoxyethenyl]-1,3-benzothiazole
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