4-[(5Z)-5-[(4-chloro-3-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:C19H12N3O5ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(5Z)-5-[(4-chloro-3-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-chloro-3-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 | C19H12N3O5ClS2 |
| Smiles | [O-][N+](c(cc(/C=C(/C(N1N(C(C2C3C4C=CC2C4)=O)C3=O)=O)\SC1=S)cc1)c1Cl)=O |
| InChI | InChI=1S/C19H12ClN3O5S2/c20-11-4-1-8(5-12(11)23(27)28)6-13-16(24)22(19(29)30-13)21-17(25)14-9-2-3-10(7-9)15(14)18(21)26/h1-6,9-10,14-15H,7H2 |
| InChIK | UZMSHGBGCHVFDL-UHFFFAOYSA-N |
| TotalMolweight | 461.905 |
| Molweight | 461.905 |
| MonoisotopicMass | 460.990689 |
| CLogP | -0.3075 |
| CLogS | -5.427 |
| H Acceptors | 8 |
| TotalSurfaceArea | 297.37 |
| Relative PSA | 0.4107 |
| PolarSurfaceArea | 160.9 |
| Druglikeness | -0.80186 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 4-[(5Z)-5-[(4-chloro-3-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-chloro-3-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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