2-[[4-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
Formula:C24H15N3OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 2-[[4-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C24H15N3OS2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1)ccc1OCc(cccc1)c1C#N |
| InChI | InChI=1S/C24H15N3OS2/c25-14-18-5-1-2-6-19(18)16-28-20-11-9-17(10-12-20)13-21(15-26)29-24-27-22-7-3-4-8-23(22)30-24/h1-13H,16H2 |
| InChIK | JRCJKFKHCJCRHY-UHFFFAOYSA-N |
| TotalMolweight | 425.535 |
| Molweight | 425.535 |
| MonoisotopicMass | 425.065652 |
| CLogP | 5.5703 |
| CLogS | -7.624 |
| H Acceptors | 4 |
| TotalSurfaceArea | 331.46 |
| Relative PSA | 0.25928 |
| PolarSurfaceArea | 123.24 |
| Druglikeness | -3.7143 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[[4-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile | 2 - 2-[[4-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
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