5-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate
Formula:C15H11N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate is a drug-like molecule.
| MolName | 5-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate |
| MolecularFormula | C15H11N5O3S |
| Smiles | [O-]c1nc(-[n+]2ccccc2)c(/C=N/Nc(cc2)ccc2[N+]([O-])=O)s1 |
| InChI | InChI=1S/C15H11N5O3S/c21-15-17-14(19-8-2-1-3-9-19)13(24-15)10-16-18-11-4-6-12(7-5-11)20(22)23/h1-10,18H |
| InChIK | OPUBJPKDPUNMNK-UHFFFAOYSA-N |
| TotalMolweight | 341.35 |
| Molweight | 341.35 |
| MonoisotopicMass | 341.05826 |
| CLogP | 2.6331 |
| CLogS | -4.765 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 252.2 |
| Relative PSA | 0.40349 |
| PolarSurfaceArea | 138.28 |
| Druglikeness | -1.6618 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate | 2 - 5-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate
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