(E)-3-(3-bromoanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
Formula:C18H12N3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-bromoanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3-bromoanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile |
| MolecularFormula | C18H12N3BrS |
| Smiles | N#C/C(/c1nc(-c2ccccc2)cs1)=C\Nc1cccc(Br)c1 |
| InChI | InChI=1S/C18H12BrN3S/c19-15-7-4-8-16(9-15)21-11-14(10-20)18-22-17(12-23-18)13-5-2-1-3-6-13/h1-9,11-12,21H |
| InChIK | NVXNHYLLTKDCCL-UHFFFAOYSA-N |
| TotalMolweight | 382.284 |
| Molweight | 382.284 |
| MonoisotopicMass | 380.993528 |
| CLogP | 3.8088 |
| CLogS | -5.217 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 263.99 |
| Relative PSA | 0.21346 |
| PolarSurfaceArea | 76.95 |
| Druglikeness | -3.4649 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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