(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-iodophenyl)prop-2-enenitrile
Formula:C16H9N2IS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-iodophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-iodophenyl)prop-2-enenitrile |
| MolecularFormula | C16H9N2IS2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1)ccc1I |
| InChI | InChI=1S/C16H9IN2S2/c17-12-7-5-11(6-8-12)9-13(10-18)20-16-19-14-3-1-2-4-15(14)21-16/h1-9H |
| InChIK | HUIHVLKSWVEOEF-UHFFFAOYSA-N |
| TotalMolweight | 420.293 |
| Molweight | 420.293 |
| MonoisotopicMass | 419.925186 |
| CLogP | 4.8237 |
| CLogS | -6.526 |
| H Acceptors | 2 |
| TotalSurfaceArea | 252.51 |
| Relative PSA | 0.24704 |
| PolarSurfaceArea | 90.22 |
| Druglikeness | -2.7974 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-iodophenyl)prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-iodophenyl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off