2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol
Formula:C16H14N4O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol is a drug-like molecule.
| MolName | 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol |
| MolecularFormula | C16H14N4O3S2 |
| Smiles | [O-][N+](c(cc(/C=N\Nc1nc(cccc2)c2s1)cc1)c1SCCO)=O |
| InChI | InChI=1S/C16H14N4O3S2/c21-7-8-24-15-6-5-11(9-13(15)20(22)23)10-17-19-16-18-12-3-1-2-4-14(12)25-16/h1-6,9-10,21H,7-8H2,(H,18,19) |
| InChIK | DYSNKXLZSUSHJU-UHFFFAOYSA-N |
| TotalMolweight | 374.444 |
| Molweight | 374.444 |
| MonoisotopicMass | 374.050731 |
| CLogP | 4.5988 |
| CLogS | -5.149 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 273.57 |
| Relative PSA | 0.4215 |
| PolarSurfaceArea | 156.87 |
| Druglikeness | -2.7986 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol | 2 - 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol
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