(E)-3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
Formula:C18H13N3OCl2S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide |
| MolecularFormula | C18H13N3OCl2S2 |
| Smiles | O=C(/C=C/c(cccc1)c1Cl)Nc1nnc(SCc(cc2)ccc2Cl)s1 |
| InChI | InChI=1S/C18H13Cl2N3OS2/c19-14-8-5-12(6-9-14)11-25-18-23-22-17(26-18)21-16(24)10-7-13-3-1-2-4-15(13)20/h1-10H,11H2,(H,21,22,24) |
| InChIK | SFDHWKHCWXPYNP-UHFFFAOYSA-N |
| TotalMolweight | 422.359 |
| Molweight | 422.359 |
| MonoisotopicMass | 420.987706 |
| CLogP | 5.6474 |
| CLogS | -7.178 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 304.04 |
| Relative PSA | 0.27723 |
| PolarSurfaceArea | 108.42 |
| Druglikeness | 1.8725 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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-chlorophenyl)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide | 2 - (E)-3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
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