4-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Formula:C19H13N3O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is a drug-like molecule.
| MolName | 4-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| MolecularFormula | C19H13N3O5S2 |
| Smiles | [O-][N+](c1ccc(/C=C(/C(N2N(C(C3C4C5C=CC3C5)=O)C4=O)=O)\SC2=S)cc1)=O |
| InChI | InChI=1S/C19H13N3O5S2/c23-16-13(7-9-1-5-12(6-2-9)22(26)27)29-19(28)21(16)20-17(24)14-10-3-4-11(8-10)15(14)18(20)25/h1-7,10-11,14-15H,8H2 |
| InChIK | XTFAYFGKFZCSCB-UHFFFAOYSA-N |
| TotalMolweight | 427.46 |
| Molweight | 427.46 |
| MonoisotopicMass | 427.029662 |
| CLogP | -0.9135 |
| CLogS | -4.691 |
| H Acceptors | 8 |
| TotalSurfaceArea | 281.95 |
| Relative PSA | 0.43316 |
| PolarSurfaceArea | 160.9 |
| Druglikeness | -0.863 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 7 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - 4-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione | 2 - 4-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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