N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Formula:C22H17N4OBrS3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide |
| MolecularFormula | C22H17N4OBrS3 |
| Smiles | O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C22H17BrN4OS3/c23-18-10-8-15(9-11-18)12-24-25-20(28)14-30-22-27-26-21(31-22)29-13-17-6-3-5-16-4-1-2-7-19(16)17/h1-12H,13-14H2,(H,25,28) |
| InChIK | AFPVIFUTDIBWOJ-UHFFFAOYSA-N |
| TotalMolweight | 529.506 |
| Molweight | 529.506 |
| MonoisotopicMass | 527.974782 |
| CLogP | 6.3326 |
| CLogS | -8.78 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 355.94 |
| Relative PSA | 0.31828 |
| PolarSurfaceArea | 146.08 |
| Druglikeness | 3.3423 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67742 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide | 2 - N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
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