(E)-3-(2,4-dichlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
Formula:C18H12N3OCl2FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2,4-dichlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(2,4-dichlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide |
| MolecularFormula | C18H12N3OCl2FS2 |
| Smiles | O=C(/C=C/c(ccc(Cl)c1)c1Cl)Nc1nnc(SCc(cc2)ccc2F)s1 |
| InChI | InChI=1S/C18H12Cl2FN3OS2/c19-13-5-3-12(15(20)9-13)4-8-16(25)22-17-23-24-18(27-17)26-10-11-1-6-14(21)7-2-11/h1-9H,10H2,(H,22,23,25) |
| InChIK | QBQGHGLTWZNMKD-UHFFFAOYSA-N |
| TotalMolweight | 440.349 |
| Molweight | 440.349 |
| MonoisotopicMass | 438.978284 |
| CLogP | 5.7482 |
| CLogS | -7.492 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 310.39 |
| Relative PSA | 0.27156 |
| PolarSurfaceArea | 108.42 |
| Druglikeness | 0.5325 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (E)-3-(2,4-dichlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide | 2 - (E)-3-(2,4-dichlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
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