2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
Formula:C20H13N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile |
| MolecularFormula | C20H13N3O2S |
| Smiles | N#CCn1c(cccc2)c2c(/C=C(/C(N2c3ccccc3)=O)\SC2=O)c1 |
| InChI | InChI=1S/C20H13N3O2S/c21-10-11-22-13-14(16-8-4-5-9-17(16)22)12-18-19(24)23(20(25)26-18)15-6-2-1-3-7-15/h1-9,12-13H,11H2 |
| InChIK | BLGORBBWQYIQAH-UHFFFAOYSA-N |
| TotalMolweight | 359.408 |
| Molweight | 359.408 |
| MonoisotopicMass | 359.072847 |
| CLogP | 2.9113 |
| CLogS | -4.973 |
| H Acceptors | 5 |
| TotalSurfaceArea | 266.79 |
| Relative PSA | 0.2532 |
| PolarSurfaceArea | 91.4 |
| Druglikeness | 0.096412 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile | 2 - 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
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