(E)-3-anthracen-9-yl-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
Formula:C24H14N2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-anthracen-9-yl-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-anthracen-9-yl-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile |
| MolecularFormula | C24H14N2S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C24H14N2S/c25-15-18(24-26-22-11-5-6-12-23(22)27-24)14-21-19-9-3-1-7-16(19)13-17-8-2-4-10-20(17)21/h1-14H |
| InChIK | WSQPYDTVUZHJRX-UHFFFAOYSA-N |
| TotalMolweight | 362.455 |
| Molweight | 362.455 |
| MonoisotopicMass | 362.087768 |
| CLogP | 5.7286 |
| CLogS | -7.105 |
| H Acceptors | 2 |
| TotalSurfaceArea | 277.94 |
| Relative PSA | 0.16151 |
| PolarSurfaceArea | 64.92 |
| Druglikeness | -3.0693 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 23 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-anthracen-9-yl-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile | 2 - (E)-3-anthracen-9-yl-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off