2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
Formula:C21H14N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile |
| MolecularFormula | C21H14N3O2BrS |
| Smiles | N#CCn1c(cccc2)c2c(/C=C(/C(N2Cc(cc3)ccc3Br)=O)\SC2=O)c1 |
| InChI | InChI=1S/C21H14BrN3O2S/c22-16-7-5-14(6-8-16)12-25-20(26)19(28-21(25)27)11-15-13-24(10-9-23)18-4-2-1-3-17(15)18/h1-8,11,13H,10,12H2 |
| InChIK | NIYTYAMIKXIGCY-UHFFFAOYSA-N |
| TotalMolweight | 452.331 |
| Molweight | 452.331 |
| MonoisotopicMass | 450.999008 |
| CLogP | 3.5594 |
| CLogS | -5.285 |
| H Acceptors | 5 |
| TotalSurfaceArea | 299.18 |
| Relative PSA | 0.22578 |
| PolarSurfaceArea | 91.4 |
| Druglikeness | -1.4953 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile | 2 - 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
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