(2E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-2-ylideneacetonitrile
Formula:C15H12N3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-2-ylideneacetonitrile is a drug-like molecule.
| MolName | (2E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-2-ylideneacetonitrile |
| MolecularFormula | C15H12N3BrS |
| Smiles | N#C/C(/c1nc(-c(cc2)ccc2Br)cs1)=C1\NCCC1 |
| InChI | InChI=1S/C15H12BrN3S/c16-11-5-3-10(4-6-11)14-9-20-15(19-14)12(8-17)13-2-1-7-18-13/h3-6,9,18H,1-2,7H2 |
| InChIK | GUNVNNINLBJYJE-UHFFFAOYSA-N |
| TotalMolweight | 346.251 |
| Molweight | 346.251 |
| MonoisotopicMass | 344.993528 |
| CLogP | 3.158 |
| CLogS | -4.352 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 230.22 |
| Relative PSA | 0.24477 |
| PolarSurfaceArea | 76.95 |
| Druglikeness | -4.8908 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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