(5Z)-3-benzyl-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
Formula:C21H16N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-benzyl-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-3-benzyl-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H16N2O3S |
| Smiles | Oc(cc1)ccc1-n1c(/C=C(/C(N2Cc3ccccc3)=O)\SC2=O)ccc1 |
| InChI | InChI=1S/C21H16N2O3S/c24-18-10-8-16(9-11-18)22-12-4-7-17(22)13-19-20(25)23(21(26)27-19)14-15-5-2-1-3-6-15/h1-13,24H,14H2 |
| InChIK | NUMREVJDLPOSPD-UHFFFAOYSA-N |
| TotalMolweight | 376.435 |
| Molweight | 376.435 |
| MonoisotopicMass | 376.088163 |
| CLogP | 3.0536 |
| CLogS | -6.151 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 276.59 |
| Relative PSA | 0.24256 |
| PolarSurfaceArea | 87.84 |
| Druglikeness | 4.646 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (5Z)-3-benzyl-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-benzyl-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
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