(5E)-3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C17H8N2O5BrClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C17H8N2O5BrClS2 |
| Smiles | [O-][N+](c1c(/C=C(\C(N2c(cc3)cc(Cl)c3Br)=O)/SC2=S)cc2OCOc2c1)=O |
| InChI | InChI=1S/C17H8BrClN2O5S2/c18-10-2-1-9(5-11(10)19)20-16(22)15(28-17(20)27)4-8-3-13-14(26-7-25-13)6-12(8)21(23)24/h1-6H,7H2 |
| InChIK | SPCPHLHPQBMPOU-UHFFFAOYSA-N |
| TotalMolweight | 499.749 |
| Molweight | 499.749 |
| MonoisotopicMass | 497.874651 |
| CLogP | 3.4133 |
| CLogS | -7.724 |
| H Acceptors | 7 |
| TotalSurfaceArea | 300.46 |
| Relative PSA | 0.37443 |
| PolarSurfaceArea | 141.98 |
| Druglikeness | -4.0078 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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