(5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
Formula:C21H14NO4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H14NO4BrS |
| Smiles | C#CCOc(cc1)c(/C=C(/C(N2CC(c3ccccc3)=O)=O)\SC2=O)cc1Br |
| InChI | InChI=1S/C21H14BrNO4S/c1-2-10-27-18-9-8-16(22)11-15(18)12-19-20(25)23(21(26)28-19)13-17(24)14-6-4-3-5-7-14/h1,3-9,11-12H,10,13H2 |
| InChIK | CJUWEVSDQOFDQO-UHFFFAOYSA-N |
| TotalMolweight | 456.315 |
| Molweight | 456.315 |
| MonoisotopicMass | 454.98269 |
| CLogP | 3.3846 |
| CLogS | -5.879 |
| H Acceptors | 5 |
| TotalSurfaceArea | 305.23 |
| Relative PSA | 0.22986 |
| PolarSurfaceArea | 88.98 |
| Druglikeness | 3.0636 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione | 2 - (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
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