2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Formula:C18H14N4O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide |
| MolecularFormula | C18H14N4O3S2 |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(CSc2nc(cccc3)c3s2)=O)cccc1)=O |
| InChI | InChI=1S/C18H14N4O3S2/c23-17(12-26-18-20-14-8-2-4-10-16(14)27-18)21-19-11-5-7-13-6-1-3-9-15(13)22(24)25/h1-11H,12H2,(H,21,23) |
| InChIK | UUMWRNYWBLHSBX-UHFFFAOYSA-N |
| TotalMolweight | 398.466 |
| Molweight | 398.466 |
| MonoisotopicMass | 398.050731 |
| CLogP | 3.013 |
| CLogS | -5.851 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 297.71 |
| Relative PSA | 0.38712 |
| PolarSurfaceArea | 153.71 |
| Druglikeness | -0.29069 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide | 2 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
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