2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Formula:C24H19N5O3S3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is not a drug-like molecule.
| MolName | 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide |
| MolecularFormula | C24H19N5O3S3 |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(CSc2nnc(SCc3cccc4ccccc34)s2)=O)cccc1)=O |
| InChI | InChI=1S/C24H19N5O3S3/c30-22(26-25-14-6-11-18-8-2-4-13-21(18)29(31)32)16-34-24-28-27-23(35-24)33-15-19-10-5-9-17-7-1-3-12-20(17)19/h1-14H,15-16H2,(H,26,30) |
| InChIK | ZMGRSKAQGOBNFR-UHFFFAOYSA-N |
| TotalMolweight | 521.645 |
| Molweight | 521.645 |
| MonoisotopicMass | 521.065 |
| CLogP | 4.7041 |
| CLogS | -8.698 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 387.48 |
| Relative PSA | 0.37088 |
| PolarSurfaceArea | 191.9 |
| Druglikeness | 0.043405 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| 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)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide | 2 - 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off