(5E)-3-(2-bromobenzoyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C17H9N2O4BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-(2-bromobenzoyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-3-(2-bromobenzoyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C17H9N2O4BrS2 |
| Smiles | [O-][N+](c1cccc(/C=C(\C(N2C(c(cccc3)c3Br)=O)=O)/SC2=S)c1)=O |
| InChI | InChI=1S/C17H9BrN2O4S2/c18-13-7-2-1-6-12(13)15(21)19-16(22)14(26-17(19)25)9-10-4-3-5-11(8-10)20(23)24/h1-9H |
| InChIK | IUWJYQCDQCGVME-UHFFFAOYSA-N |
| TotalMolweight | 449.304 |
| Molweight | 449.304 |
| MonoisotopicMass | 447.918709 |
| CLogP | 2.7012 |
| CLogS | -5.884 |
| H Acceptors | 6 |
| TotalSurfaceArea | 282.53 |
| Relative PSA | 0.37355 |
| PolarSurfaceArea | 140.59 |
| Druglikeness | -4.0783 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-3-(2-bromobenzoyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-3-(2-bromobenzoyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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