(E)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
Formula:C16H11N3O2Cl2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-yl)prop-2-enamide |
| MolecularFormula | C16H11N3O2Cl2S2 |
| Smiles | O=C(/C=C/c1ccco1)Nc1nnc(SCc(ccc(Cl)c2)c2Cl)s1 |
| InChI | InChI=1S/C16H11Cl2N3O2S2/c17-11-4-3-10(13(18)8-11)9-24-16-21-20-15(25-16)19-14(22)6-5-12-2-1-7-23-12/h1-8H,9H2,(H,19,20,22) |
| InChIK | OQDXMEBSOQJNAE-UHFFFAOYSA-N |
| TotalMolweight | 412.32 |
| Molweight | 412.32 |
| MonoisotopicMass | 410.966971 |
| CLogP | 4.8361 |
| CLogS | -6.86 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 293.73 |
| Relative PSA | 0.335 |
| PolarSurfaceArea | 121.56 |
| Druglikeness | 1.9477 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (E)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-yl)prop-2-enamide | 2 - (E)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
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