2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
Formula:C18H16N4O2S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide |
| MolecularFormula | C18H16N4O2S3 |
| Smiles | Oc1cccc(/C=N\NC(CSc2nnc(SCc3ccccc3)s2)=O)c1 |
| InChI | InChI=1S/C18H16N4O2S3/c23-15-8-4-7-14(9-15)10-19-20-16(24)12-26-18-22-21-17(27-18)25-11-13-5-2-1-3-6-13/h1-10,23H,11-12H2,(H,20,24) |
| InChIK | OJBVTLMNOADWDH-UHFFFAOYSA-N |
| TotalMolweight | 416.549 |
| Molweight | 416.549 |
| MonoisotopicMass | 416.043536 |
| CLogP | 4.0673 |
| CLogS | -6.044 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 309.06 |
| Relative PSA | 0.40895 |
| PolarSurfaceArea | 166.31 |
| Druglikeness | 5.1047 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide | 2 - 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
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