2-[(Z)-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-4-nitrophenolate
Formula:C17H9N3O4BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-4-nitrophenolate |
| MolecularFormula | C17H9N3O4BrS2 |
| Smiles | [O-]c(cc1)c(/C=N\N(C(/C(/S2)=C/c3cccc(Br)c3)=O)C2=S)cc1[N+]([O-])=O |
| InChI | InChI=1S/C17H10BrN3O4S2/c18-12-3-1-2-10(6-12)7-15-16(23)20(17(26)27-15)19-9-11-8-13(21(24)25)4-5-14(11)22/h1-9,22H/p-1 |
| InChIK | VJDHMSBUUMJOHN-UHFFFAOYSA-M |
| TotalMolweight | 463.311 |
| Molweight | 463.311 |
| MonoisotopicMass | 461.921783 |
| CLogP | 0.9351 |
| CLogS | -6.093 |
| H Acceptors | 7 |
| TotalSurfaceArea | 297.07 |
| Relative PSA | 0.39819 |
| PolarSurfaceArea | 158.94 |
| Druglikeness | -2.0358 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-4-nitrophenolate | 2 - 2-[(Z)-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-4-nitrophenolate
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