4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
Formula:C19H19N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile |
| MolecularFormula | C19H19N3O3S |
| Smiles | N#Cc1ccc(/C=C(\C(N2CC(N3CCCCCC3)=O)=O)/SC2=O)cc1 |
| InChI | InChI=1S/C19H19N3O3S/c20-12-15-7-5-14(6-8-15)11-16-18(24)22(19(25)26-16)13-17(23)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10,13H2 |
| InChIK | DJLZRCFSOKPLHW-UHFFFAOYSA-N |
| TotalMolweight | 369.444 |
| Molweight | 369.444 |
| MonoisotopicMass | 369.114712 |
| CLogP | 2.4031 |
| CLogS | -4.191 |
| H Acceptors | 6 |
| TotalSurfaceArea | 280.34 |
| Relative PSA | 0.27563 |
| PolarSurfaceArea | 106.78 |
| Druglikeness | -3.6316 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 2 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile | 2 - 4-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off