(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
Formula:C23H15N2OClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C23H15N2OClS2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1)ccc1OCc(cc1)ccc1Cl |
| InChI | InChI=1S/C23H15ClN2OS2/c24-18-9-5-17(6-10-18)15-27-19-11-7-16(8-12-19)13-20(14-25)28-23-26-21-3-1-2-4-22(21)29-23/h1-13H,15H2 |
| InChIK | LQAFAOLWTSGQHV-UHFFFAOYSA-N |
| TotalMolweight | 434.97 |
| Molweight | 434.97 |
| MonoisotopicMass | 434.03143 |
| CLogP | 6.3407 |
| CLogS | -7.587 |
| H Acceptors | 3 |
| TotalSurfaceArea | 325.17 |
| Relative PSA | 0.22259 |
| PolarSurfaceArea | 99.45 |
| Druglikeness | -3.6236 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off