2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
Formula:C18H15N4O2ClS3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[[5-[(4-chlorophenyl)methylsulfanyl]-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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide |
| MolecularFormula | C18H15N4O2ClS3 |
| Smiles | O=C(CSc1nnc(SCc(cc2)ccc2Cl)s1)N/N=C\C=C\c1ccco1 |
| InChI | InChI=1S/C18H15ClN4O2S3/c19-14-7-5-13(6-8-14)11-26-17-22-23-18(28-17)27-12-16(24)21-20-9-1-3-15-4-2-10-25-15/h1-10H,11-12H2,(H,21,24) |
| InChIK | UTQLNGPYTCPERD-UHFFFAOYSA-N |
| TotalMolweight | 450.994 |
| Molweight | 450.994 |
| MonoisotopicMass | 450.004563 |
| CLogP | 4.226 |
| CLogS | -7.05 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 334.32 |
| Relative PSA | 0.38107 |
| PolarSurfaceArea | 159.22 |
| Druglikeness | 5.0288 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide | 2 - 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
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