(5E)-5-[(2-bromophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
Formula:C13H8NO2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(2-bromophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-[(2-bromophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C13H8NO2BrS |
| Smiles | C#CCN(C(/C(/S1)=C\c(cccc2)c2Br)=O)C1=O |
| InChI | InChI=1S/C13H8BrNO2S/c1-2-7-15-12(16)11(18-13(15)17)8-9-5-3-4-6-10(9)14/h1,3-6,8H,7H2 |
| InChIK | JGIWEEUMOWZOFN-UHFFFAOYSA-N |
| TotalMolweight | 322.182 |
| Molweight | 322.182 |
| MonoisotopicMass | 320.94591 |
| CLogP | 2.4947 |
| CLogS | -4.245 |
| H Acceptors | 3 |
| TotalSurfaceArea | 203.96 |
| Relative PSA | 0.23103 |
| PolarSurfaceArea | 62.68 |
| Druglikeness | 2.6441 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (5E)-5-[(2-bromophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[(2-bromophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
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