(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidine-2,4-dione
Formula:C25H20N2O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(naphthalen-1-ylmethylidene)-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-(naphthalen-1-ylmethylidene)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C25H20N2O3S |
| Smiles | O=C(CN(C(/C(/S1)=C/c2cccc3ccccc23)=O)C1=O)N(CC1)Cc2c1cccc2 |
| InChI | InChI=1S/C25H20N2O3S/c28-23(26-13-12-17-6-1-2-8-20(17)15-26)16-27-24(29)22(31-25(27)30)14-19-10-5-9-18-7-3-4-11-21(18)19/h1-11,14H,12-13,15-16H2 |
| InChIK | PZLUTKVAFMWBQC-UHFFFAOYSA-N |
| TotalMolweight | 428.511 |
| Molweight | 428.511 |
| MonoisotopicMass | 428.119463 |
| CLogP | 3.8008 |
| CLogS | -5.47 |
| H Acceptors | 5 |
| TotalSurfaceArea | 311.71 |
| Relative PSA | 0.20439 |
| PolarSurfaceArea | 82.99 |
| Druglikeness | 5.0324 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Amides | 2 |
| StereoCon |
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1 - (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidine-2,4-dione
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