2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
Formula:C18H16N4O2S3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide is a drug-like molecule.
| MolName | 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide |
| MolecularFormula | C18H16N4O2S3 |
| Smiles | O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C\C=C\c1ccco1 |
| InChI | InChI=1S/C18H16N4O2S3/c23-16(20-19-10-4-8-15-9-5-11-24-15)13-26-18-22-21-17(27-18)25-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,20,23) |
| InChIK | UOBUXBNSIUGAKV-UHFFFAOYSA-N |
| TotalMolweight | 416.549 |
| Molweight | 416.549 |
| MonoisotopicMass | 416.043536 |
| CLogP | 3.62 |
| CLogS | -6.314 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 318.9 |
| Relative PSA | 0.3995 |
| PolarSurfaceArea | 159.22 |
| Druglikeness | 4.9742 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.74074 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide | 2 - 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
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