(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
Formula:C17H11N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide |
| MolecularFormula | C17H11N3O2S |
| Smiles | N#C/C(/C(Nc1nc(cccc2)c2s1)=O)=C\c(cc1)ccc1O |
| InChI | InChI=1S/C17H11N3O2S/c18-10-12(9-11-5-7-13(21)8-6-11)16(22)20-17-19-14-3-1-2-4-15(14)23-17/h1-9,21H,(H,19,20,22) |
| InChIK | UDMWIIOPWVXUHX-UHFFFAOYSA-N |
| TotalMolweight | 321.359 |
| Molweight | 321.359 |
| MonoisotopicMass | 321.057197 |
| CLogP | 3.445 |
| CLogS | -4.441 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 244.3 |
| Relative PSA | 0.33766 |
| PolarSurfaceArea | 114.25 |
| Druglikeness | -1.2517 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide | 2 - (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off