4-(4-bromophenyl)-2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole
Formula:C29H22N3BrCl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-(4-bromophenyl)-2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole is not a drug-like molecule.
| MolName | 4-(4-bromophenyl)-2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole |
| MolecularFormula | C29H22N3BrCl2S |
| Smiles | Clc1ccc(C(C2CCC3)N(c4nc(-c(cc5)ccc5Br)cs4)N=C2/C3=C/c(cc2)ccc2Cl)cc1 |
| InChI | InChI=1S/C29H22BrCl2N3S/c30-22-10-6-19(7-11-22)26-17-36-29(33-26)35-28(20-8-14-24(32)15-9-20)25-3-1-2-21(27(25)34-35)16-18-4-12-23(31)13-5-18/h4-17,25,28H,1-3H2 |
| InChIK | WZECXHXWLMTXEQ-UHFFFAOYSA-N |
| TotalMolweight | 595.391 |
| Molweight | 595.391 |
| MonoisotopicMass | 593.009482 |
| CLogP | 9.619 |
| CLogS | -9.152 |
| H Acceptors | 3 |
| TotalSurfaceArea | 393.97 |
| Relative PSA | 0.11775 |
| PolarSurfaceArea | 56.73 |
| Druglikeness | -0.21818 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 - 4-(4-bromophenyl)-2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole | 2 - 4-(4-bromophenyl)-2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole
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