(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C25H21N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C25H21N3O3S |
| Smiles | O=C(CN(C(/C(/S1)=C/c2cccn2-c2ccccc2)=O)C1=O)N(CC1)Cc2c1cccc2 |
| InChI | InChI=1S/C25H21N3O3S/c29-23(26-14-12-18-7-4-5-8-19(18)16-26)17-28-24(30)22(32-25(28)31)15-21-11-6-13-27(21)20-9-2-1-3-10-20/h1-11,13,15H,12,14,16-17H2 |
| InChIK | VTAFIGOSGCEORC-UHFFFAOYSA-N |
| TotalMolweight | 443.526 |
| Molweight | 443.526 |
| MonoisotopicMass | 443.130362 |
| CLogP | 2.8453 |
| CLogS | -6.201 |
| H Acceptors | 6 |
| TotalSurfaceArea | 326.07 |
| Relative PSA | 0.21646 |
| PolarSurfaceArea | 87.92 |
| Druglikeness | 5.2683 |
| 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 | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
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