(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile
Formula:C33H23N4ClS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile |
| MolecularFormula | C33H23N4ClS |
| Smiles | N#C/C(/c1nc(-c(cc2)ccc2Cl)cs1)=C\c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1 |
| InChI | InChI=1S/C33H23ClN4S/c34-28-15-13-25(14-16-28)31-22-39-33(36-31)27(21-35)19-23-11-17-29(18-12-23)38-32(26-9-5-2-6-10-26)20-30(37-38)24-7-3-1-4-8-24/h1-19,22,32H,20H2/t32-/m0/s1 |
| InChIK | JNQHKIBLRXYVJA-YTTGMZPUSA-N |
| TotalMolweight | 543.093 |
| Molweight | 543.093 |
| MonoisotopicMass | 542.133193 |
| CLogP | 7.9813 |
| CLogS | -8.106 |
| H Acceptors | 4 |
| TotalSurfaceArea | 414.87 |
| Relative PSA | 0.1445 |
| PolarSurfaceArea | 80.52 |
| Druglikeness | 0.5744 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 2 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile | 2 - (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile
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