2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide
Formula:C21H14N4O2S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide |
| MolecularFormula | C21H14N4O2S2 |
| Smiles | N#Cc(cc1)ccc1-c1ccc(/C=N\NC(CSc2nc(cccc3)c3s2)=O)o1 |
| InChI | InChI=1S/C21H14N4O2S2/c22-11-14-5-7-15(8-6-14)18-10-9-16(27-18)12-23-25-20(26)13-28-21-24-17-3-1-2-4-19(17)29-21/h1-10,12H,13H2,(H,25,26) |
| InChIK | ROVJMDCHHSVGKU-UHFFFAOYSA-N |
| TotalMolweight | 418.5 |
| Molweight | 418.5 |
| MonoisotopicMass | 418.055816 |
| CLogP | 4.6908 |
| CLogS | -7.332 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 318.7 |
| Relative PSA | 0.353 |
| PolarSurfaceArea | 144.82 |
| Druglikeness | 2.5433 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide | 2 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide
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