2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
Formula:C23H17N4OF3S3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide |
| MolecularFormula | C23H17N4OF3S3 |
| Smiles | O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C23H17F3N4OS3/c24-23(25,26)19-11-4-2-7-16(19)12-27-28-20(31)14-33-22-30-29-21(34-22)32-13-17-9-5-8-15-6-1-3-10-18(15)17/h1-12H,13-14H2,(H,28,31) |
| InChIK | JCXQXCGFVAJNTC-UHFFFAOYSA-N |
| TotalMolweight | 518.607 |
| Molweight | 518.607 |
| MonoisotopicMass | 518.051655 |
| CLogP | 6.4557 |
| CLogS | -8.724 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 366.77 |
| Relative PSA | 0.30889 |
| PolarSurfaceArea | 146.08 |
| Druglikeness | -2.0577 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| 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 |
| StereoCon |
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1 - 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide | 2 - 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
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