(5E)-5-benzylidene-3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione
Formula:C25H18N2O3Cl2S
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
(5E)-5-benzylidene-3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione is not a drug-like molecule.
| MolName | (5E)-5-benzylidene-3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C25H18N2O3Cl2S |
| Smiles | OC(Cn1c(ccc(Cl)c2)c2c2c1ccc(Cl)c2)CN(C(/C(/S1)=C\c2ccccc2)=O)C1=O |
| InChI | InChI=1S/C25H18Cl2N2O3S/c26-16-6-8-21-19(11-16)20-12-17(27)7-9-22(20)28(21)13-18(30)14-29-24(31)23(33-25(29)32)10-15-4-2-1-3-5-15/h1-12,18,30H,13-14H2/t18-/m0/s1 |
| InChIK | UIUCZPXLZAQRJR-SFHVURJKSA-N |
| TotalMolweight | 497.401 |
| Molweight | 497.401 |
| MonoisotopicMass | 496.041517 |
| CLogP | 5.2207 |
| CLogS | -6.756 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 343.13 |
| Relative PSA | 0.19552 |
| PolarSurfaceArea | 87.84 |
| Druglikeness | 5.6125 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 5 |
| Symmetricatoms | 9 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (5E)-5-benzylidene-3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-benzylidene-3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione
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