4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
Formula:C16H11N4O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate |
| MolecularFormula | C16H11N4O4S2 |
| Smiles | [O-]c(ccc(/C=N\NC(CSc1nc(cccc2)c2s1)=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C16H12N4O4S2/c21-13-6-5-10(7-12(13)20(23)24)8-17-19-15(22)9-25-16-18-11-3-1-2-4-14(11)26-16/h1-8,21H,9H2,(H,19,22)/p-1 |
| InChIK | BZPQYRINILFPFL-UHFFFAOYSA-M |
| TotalMolweight | 387.419 |
| Molweight | 387.419 |
| MonoisotopicMass | 387.022171 |
| CLogP | 1.071 |
| CLogS | -5.263 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 278.74 |
| Relative PSA | 0.4647 |
| PolarSurfaceArea | 176.77 |
| Druglikeness | -0.36931 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate | 2 - 4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
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