(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
Formula:C26H22N3O3ClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is not a drug-like molecule.
| MolName | (5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C26H22N3O3ClS3 |
| Smiles | O=C(CN(C(/C(/S1)=C/c2ccc(Sc(cc3)ccc3Cl)s2)=O)C1=O)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C26H22ClN3O3S3/c27-18-6-8-20(9-7-18)34-24-11-10-21(35-24)16-22-25(32)30(26(33)36-22)17-23(31)29-14-12-28(13-15-29)19-4-2-1-3-5-19/h1-11,16H,12-15,17H2 |
| InChIK | MRRHQVBJUCYMTD-UHFFFAOYSA-N |
| TotalMolweight | 556.13 |
| Molweight | 556.13 |
| MonoisotopicMass | 555.051179 |
| CLogP | 5.1645 |
| CLogS | -6.155 |
| H Acceptors | 6 |
| TotalSurfaceArea | 389.78 |
| Relative PSA | 0.26966 |
| PolarSurfaceArea | 139.77 |
| Druglikeness | 8.0546 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.63889 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
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