2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
Formula:C29H24N3BrS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole is not a drug-like molecule.
| MolName | 2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole |
| MolecularFormula | C29H24N3BrS |
| Smiles | Brc(cc1)ccc1-c1csc(N(C(C2CCC3)c4ccccc4)N=C2/C3=C/c2ccccc2)n1 |
| InChI | InChI=1S/C29H24BrN3S/c30-24-16-14-21(15-17-24)26-19-34-29(31-26)33-28(22-10-5-2-6-11-22)25-13-7-12-23(27(25)32-33)18-20-8-3-1-4-9-20/h1-6,8-11,14-19,25,28H,7,12-13H2 |
| InChIK | XVNZJHOGCZZYMJ-UHFFFAOYSA-N |
| TotalMolweight | 526.501 |
| Molweight | 526.501 |
| MonoisotopicMass | 525.087428 |
| CLogP | 8.407 |
| CLogS | -7.68 |
| H Acceptors | 3 |
| TotalSurfaceArea | 363.13 |
| Relative PSA | 0.12775 |
| PolarSurfaceArea | 56.73 |
| Druglikeness | -0.24782 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole | 2 - 2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
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