2-[3-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
Formula:C21H20N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[3-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile |
| MolecularFormula | C21H20N4O3S |
| Smiles | N#CCn1c(cccc2)c2c(/C=C(/C(N2CC(N3CCCCC3)=O)=O)\SC2=O)c1 |
| InChI | InChI=1S/C21H20N4O3S/c22-8-11-24-13-15(16-6-2-3-7-17(16)24)12-18-20(27)25(21(28)29-18)14-19(26)23-9-4-1-5-10-23/h2-3,6-7,12-13H,1,4-5,9-11,14H2 |
| InChIK | VLEWIVDFFQDQEZ-UHFFFAOYSA-N |
| TotalMolweight | 408.481 |
| Molweight | 408.481 |
| MonoisotopicMass | 408.125611 |
| CLogP | 1.8993 |
| CLogS | -3.489 |
| H Acceptors | 7 |
| TotalSurfaceArea | 304.14 |
| Relative PSA | 0.27665 |
| PolarSurfaceArea | 111.71 |
| Druglikeness | -0.98565 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[3-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile | 2 - 2-[3-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
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