4-nitro-2-[(Z)-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenolate
Formula:C24H16N3O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-2-[(Z)-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenolate is a drug-like molecule.
| MolName | 4-nitro-2-[(Z)-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenolate |
| MolecularFormula | C24H16N3O5S2 |
| Smiles | [O-]c(cc1)c(/C=N\N(C(/C(/S2)=C/c(cc3)ccc3OCc3ccccc3)=O)C2=S)cc1[N+]([O-])=O |
| InChI | InChI=1S/C24H17N3O5S2/c28-21-11-8-19(27(30)31)13-18(21)14-25-26-23(29)22(34-24(26)33)12-16-6-9-20(10-7-16)32-15-17-4-2-1-3-5-17/h1-14,28H,15H2/p-1 |
| InChIK | WFXRNAXCCFRNKJ-UHFFFAOYSA-M |
| TotalMolweight | 490.539 |
| Molweight | 490.539 |
| MonoisotopicMass | 490.053137 |
| CLogP | 1.558 |
| CLogS | -6.6 |
| H Acceptors | 8 |
| TotalSurfaceArea | 361.96 |
| Relative PSA | 0.35443 |
| PolarSurfaceArea | 168.17 |
| Druglikeness | -0.43414 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-nitro-2-[(Z)-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenolate | 2 - 4-nitro-2-[(Z)-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenolate
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