3-[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C22H21N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C22H21N3O5S |
| Smiles | OC(c1cccc(-n2c(/C=C(/C(N3CC(N4CCCCC4)=O)=O)\SC3=O)ccc2)c1)=O |
| InChI | InChI=1S/C22H21N3O5S/c26-19(23-9-2-1-3-10-23)14-25-20(27)18(31-22(25)30)13-17-8-5-11-24(17)16-7-4-6-15(12-16)21(28)29/h4-8,11-13H,1-3,9-10,14H2,(H,28,29) |
| InChIK | HKJUAMVMWJFAMW-UHFFFAOYSA-N |
| TotalMolweight | 439.491 |
| Molweight | 439.491 |
| MonoisotopicMass | 439.120192 |
| CLogP | 1.9495 |
| CLogS | -5.498 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 317.93 |
| Relative PSA | 0.30422 |
| PolarSurfaceArea | 125.22 |
| Druglikeness | 3.2446 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 3-[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
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