[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate
Formula:C27H16N2O2S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate is not a drug-like molecule.
| MolName | [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate |
| MolecularFormula | C27H16N2O2S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c(cc1)ccc1OC(c1cccc2ccccc12)=O |
| InChI | InChI=1S/C27H16N2O2S/c28-17-20(26-29-24-10-3-4-11-25(24)32-26)16-18-12-14-21(15-13-18)31-27(30)23-9-5-7-19-6-1-2-8-22(19)23/h1-16H |
| InChIK | GNMKKDTYKYIZFI-UHFFFAOYSA-N |
| TotalMolweight | 432.502 |
| Molweight | 432.502 |
| MonoisotopicMass | 432.093248 |
| CLogP | 5.9647 |
| CLogS | -6.969 |
| H Acceptors | 4 |
| TotalSurfaceArea | 330.85 |
| Relative PSA | 0.20532 |
| PolarSurfaceArea | 91.22 |
| Druglikeness | -2.9787 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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