3-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
Formula:C22H16N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C22H16N2O4S |
| Smiles | OC(c1cccc(-n2c(/C=C(\C(N3Cc4ccccc4)=O)/SC3=O)ccc2)c1)=O |
| InChI | InChI=1S/C22H16N2O4S/c25-20-19(29-22(28)24(20)14-15-6-2-1-3-7-15)13-18-10-5-11-23(18)17-9-4-8-16(12-17)21(26)27/h1-13H,14H2,(H,26,27) |
| InChIK | BZGOLYNMWMSFGX-UHFFFAOYSA-N |
| TotalMolweight | 404.445 |
| Molweight | 404.445 |
| MonoisotopicMass | 404.083078 |
| CLogP | 2.8844 |
| CLogS | -6.46 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 294.34 |
| Relative PSA | 0.27224 |
| PolarSurfaceArea | 104.91 |
| Druglikeness | 4.5218 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid | 2 - 3-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
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