(E)-2-(1,3-benzothiazol-2-yl)-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile
Formula:C20H17N3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile |
| MolecularFormula | C20H17N3S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c(cccc1)c1N1CCCC1 |
| InChI | InChI=1S/C20H17N3S/c21-14-16(20-22-17-8-2-4-10-19(17)24-20)13-15-7-1-3-9-18(15)23-11-5-6-12-23/h1-4,7-10,13H,5-6,11-12H2 |
| InChIK | RRMXPZFYFROKBB-UHFFFAOYSA-N |
| TotalMolweight | 331.442 |
| Molweight | 331.442 |
| MonoisotopicMass | 331.114317 |
| CLogP | 3.8308 |
| CLogS | -4.615 |
| H Acceptors | 3 |
| TotalSurfaceArea | 260.58 |
| Relative PSA | 0.18589 |
| PolarSurfaceArea | 68.16 |
| Druglikeness | -0.9833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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