(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[2-(cyanomethoxy)phenyl]prop-2-enenitrile
Formula:C18H11N3OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[2-(cyanomethoxy)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[2-(cyanomethoxy)phenyl]prop-2-enenitrile |
| MolecularFormula | C18H11N3OS2 |
| Smiles | N#CCOc1c(/C=C(\C#N)/Sc2nc(cccc3)c3s2)cccc1 |
| InChI | InChI=1S/C18H11N3OS2/c19-9-10-22-16-7-3-1-5-13(16)11-14(12-20)23-18-21-15-6-2-4-8-17(15)24-18/h1-8,11H,10H2 |
| InChIK | ZANZRANYGLOIAM-UHFFFAOYSA-N |
| TotalMolweight | 349.437 |
| Molweight | 349.437 |
| MonoisotopicMass | 349.034352 |
| CLogP | 3.9685 |
| CLogS | -5.976 |
| H Acceptors | 4 |
| TotalSurfaceArea | 271.7 |
| Relative PSA | 0.3163 |
| PolarSurfaceArea | 123.24 |
| Druglikeness | -3.7143 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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