(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C27H22N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylsulfanylphenyl)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-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C27H22N2O3S2 |
| Smiles | O=C(CN(C(/C(/S1)=C/c(cc2)ccc2Sc2ccccc2)=O)C1=O)N(CC1)Cc2c1cccc2 |
| InChI | InChI=1S/C27H22N2O3S2/c30-25(28-15-14-20-6-4-5-7-21(20)17-28)18-29-26(31)24(34-27(29)32)16-19-10-12-23(13-11-19)33-22-8-2-1-3-9-22/h1-13,16H,14-15,17-18H2 |
| InChIK | ZERPNOLLUSOYRA-UHFFFAOYSA-N |
| TotalMolweight | 486.615 |
| Molweight | 486.615 |
| MonoisotopicMass | 486.107183 |
| CLogP | 4.4275 |
| CLogS | -5.65 |
| H Acceptors | 5 |
| TotalSurfaceArea | 354.36 |
| Relative PSA | 0.22915 |
| PolarSurfaceArea | 108.29 |
| Druglikeness | 5.0324 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon |
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1 - (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
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