2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole
Formula:C29H22N4O2Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole is not a drug-like molecule.
| MolName | 2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole |
| MolecularFormula | C29H22N4O2Cl2S |
| Smiles | [O-][N+](c(cc1)ccc1-c1csc(N(C(C2CCC3)c(cc4)ccc4Cl)N=C2/C3=C/c(cc2)ccc2Cl)n1)=O |
| InChI | InChI=1S/C29H22Cl2N4O2S/c30-22-10-4-18(5-11-22)16-21-2-1-3-25-27(21)33-34(28(25)20-6-12-23(31)13-7-20)29-32-26(17-38-29)19-8-14-24(15-9-19)35(36)37/h4-17,25,28H,1-3H2 |
| InChIK | ZGIZYGDUIOIIGA-UHFFFAOYSA-N |
| TotalMolweight | 561.492 |
| Molweight | 561.492 |
| MonoisotopicMass | 560.08405 |
| CLogP | 7.8018 |
| CLogS | -8.778 |
| H Acceptors | 6 |
| TotalSurfaceArea | 399.01 |
| Relative PSA | 0.1925 |
| PolarSurfaceArea | 102.55 |
| Druglikeness | -3.5763 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole | 2 - 2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-nitrophenyl)-1,3-thiazole
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