2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
Formula:C22H17N5O3S3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C22H17N5O3S3 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CSc2nnc(SCc3cccc4ccccc34)s2)=O)cc1)=O |
| InChI | InChI=1S/C22H17N5O3S3/c28-20(24-23-12-15-8-10-18(11-9-15)27(29)30)14-32-22-26-25-21(33-22)31-13-17-6-3-5-16-4-1-2-7-19(16)17/h1-12H,13-14H2,(H,24,28) |
| InChIK | MTDLFQJXYPBZFJ-UHFFFAOYSA-N |
| TotalMolweight | 495.607 |
| Molweight | 495.607 |
| MonoisotopicMass | 495.04935 |
| CLogP | 4.6858 |
| CLogS | -8.406 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 360.98 |
| Relative PSA | 0.39811 |
| PolarSurfaceArea | 191.9 |
| Druglikeness | -0.016489 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide | 2 - 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off