4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
Formula:C19H13NO5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoic acid |
| MolecularFormula | C19H13NO5S |
| Smiles | OC(c1ccc(/C=C(/C(N2CC(c3ccccc3)=O)=O)\SC2=O)cc1)=O |
| InChI | InChI=1S/C19H13NO5S/c21-15(13-4-2-1-3-5-13)11-20-17(22)16(26-19(20)25)10-12-6-8-14(9-7-12)18(23)24/h1-10H,11H2,(H,23,24) |
| InChIK | GUHMSUDHEQTRRH-UHFFFAOYSA-N |
| TotalMolweight | 367.38 |
| Molweight | 367.38 |
| MonoisotopicMass | 367.051444 |
| CLogP | 2.1873 |
| CLogS | -4.416 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 263.13 |
| Relative PSA | 0.32797 |
| PolarSurfaceArea | 117.05 |
| Druglikeness | 4.9302 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoic acid | 2 - 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
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