3-[2-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C23H17N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C23H17N3O5S |
| Smiles | OC(c1cccc(-n2c(/C=C(\C(N3CC(Nc4ccccc4)=O)=O)/SC3=O)ccc2)c1)=O |
| InChI | InChI=1S/C23H17N3O5S/c27-20(24-16-7-2-1-3-8-16)14-26-21(28)19(32-23(26)31)13-18-10-5-11-25(18)17-9-4-6-15(12-17)22(29)30/h1-13H,14H2,(H,24,27)(H,29,30) |
| InChIK | UCENZZDPUCPHOW-UHFFFAOYSA-N |
| TotalMolweight | 447.47 |
| Molweight | 447.47 |
| MonoisotopicMass | 447.088892 |
| CLogP | 2.2587 |
| CLogS | -6.411 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 323.55 |
| Relative PSA | 0.32338 |
| PolarSurfaceArea | 134.01 |
| Druglikeness | 5.3115 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[2-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 3-[2-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
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