(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
Formula:C16H10N2OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxyphenyl)prop-2-enenitrile |
| MolecularFormula | C16H10N2OS2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1)ccc1O |
| InChI | InChI=1S/C16H10N2OS2/c17-10-13(9-11-5-7-12(19)8-6-11)20-16-18-14-3-1-2-4-15(14)21-16/h1-9,19H |
| InChIK | WNLTWMSADQUBKN-UHFFFAOYSA-N |
| TotalMolweight | 310.4 |
| Molweight | 310.4 |
| MonoisotopicMass | 310.023453 |
| CLogP | 4.0409 |
| CLogS | -5.214 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 232.58 |
| Relative PSA | 0.32453 |
| PolarSurfaceArea | 110.45 |
| Druglikeness | -3.4522 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| 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 | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxyphenyl)prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off