(5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
Formula:C25H22N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C25H22N3O4ClS |
| Smiles | O=C(Cn1c(cccc2)c2c(/C=C(\C(N2Cc(cccc3)c3Cl)=O)/SC2=O)c1)N1CCOCC1 |
| InChI | InChI=1S/C25H22ClN3O4S/c26-20-7-3-1-5-17(20)15-29-24(31)22(34-25(29)32)13-18-14-28(21-8-4-2-6-19(18)21)16-23(30)27-9-11-33-12-10-27/h1-8,13-14H,9-12,15-16H2 |
| InChIK | BQAGNSOLELJRGW-UHFFFAOYSA-N |
| TotalMolweight | 495.986 |
| Molweight | 495.986 |
| MonoisotopicMass | 495.101954 |
| CLogP | 3.1075 |
| CLogS | -4.211 |
| H Acceptors | 7 |
| TotalSurfaceArea | 353.85 |
| Relative PSA | 0.22772 |
| PolarSurfaceArea | 97.15 |
| Druglikeness | 4.5496 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
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