2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
Formula:C18H14N5O3ClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C18H14N5O3ClS3 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(CSc2nnc(SCc3ccccc3)s2)=O)c1Cl)=O |
| InChI | InChI=1S/C18H14ClN5O3S3/c19-15-7-6-14(24(26)27)8-13(15)9-20-21-16(25)11-29-18-23-22-17(30-18)28-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,25) |
| InChIK | ZUNJWLLICCZYPV-UHFFFAOYSA-N |
| TotalMolweight | 479.992 |
| Molweight | 479.992 |
| MonoisotopicMass | 478.994727 |
| CLogP | 4.0974 |
| CLogS | -7.536 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 341.8 |
| Relative PSA | 0.42045 |
| PolarSurfaceArea | 191.9 |
| Druglikeness | 0.013968 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide | 2 - 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
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