(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C28H22N2O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-prop-2-ynoxynaphthalen-1-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-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C28H22N2O4S |
| Smiles | C#CCOc1c(/C=C(/C(N2CC(N(CC3)Cc4c3cccc4)=O)=O)\SC2=O)c2ccccc2cc1 |
| InChI | InChI=1S/C28H22N2O4S/c1-2-15-34-24-12-11-20-8-5-6-10-22(20)23(24)16-25-27(32)30(28(33)35-25)18-26(31)29-14-13-19-7-3-4-9-21(19)17-29/h1,3-12,16H,13-15,17-18H2 |
| InChIK | GCNXDWPDPDJGEU-UHFFFAOYSA-N |
| TotalMolweight | 482.559 |
| Molweight | 482.559 |
| MonoisotopicMass | 482.130028 |
| CLogP | 3.758 |
| CLogS | -6.112 |
| H Acceptors | 6 |
| TotalSurfaceArea | 359.28 |
| Relative PSA | 0.20516 |
| PolarSurfaceArea | 92.22 |
| Druglikeness | 4.8486 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Amides | 2 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
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