2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
Formula:C18H15N5O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C18H15N5O3S3 |
| Smiles | [O-][N+](c1cccc(/C=N\NC(CSc2nnc(SCc3ccccc3)s2)=O)c1)=O |
| InChI | InChI=1S/C18H15N5O3S3/c24-16(20-19-10-14-7-4-8-15(9-14)23(25)26)12-28-18-22-21-17(29-18)27-11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,20,24) |
| InChIK | BJNCAVWFSRWQLB-UHFFFAOYSA-N |
| TotalMolweight | 445.547 |
| Molweight | 445.547 |
| MonoisotopicMass | 445.0337 |
| CLogP | 3.4914 |
| CLogS | -6.8 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 326.38 |
| Relative PSA | 0.44031 |
| PolarSurfaceArea | 191.9 |
| Druglikeness | -0.016489 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide | 2 - 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
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