(5Z)-2-[(4-bromophenoxy)methyl]-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Formula:C33H24N5O2BrS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(5Z)-2-[(4-bromophenoxy)methyl]-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is not a drug-like molecule.
| MolName | (5Z)-2-[(4-bromophenoxy)methyl]-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one |
| MolecularFormula | C33H24N5O2BrS |
| Smiles | O=C1n2nc(COc(cc3)ccc3Br)nc2S/C1=C\c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1 |
| InChI | InChI=1S/C33H24BrN5O2S/c34-25-13-17-27(18-14-25)41-21-31-35-33-39(37-31)32(40)30(42-33)19-22-11-15-26(16-12-22)38-29(24-9-5-2-6-10-24)20-28(36-38)23-7-3-1-4-8-23/h1-19,29H,20-21H2/t29-/m0/s1 |
| InChIK | GZQMFIPLXDUWHY-LJAQVGFWSA-N |
| TotalMolweight | 634.557 |
| Molweight | 634.557 |
| MonoisotopicMass | 633.083406 |
| CLogP | 7.1376 |
| CLogS | -7.797 |
| H Acceptors | 7 |
| TotalSurfaceArea | 433.89 |
| Relative PSA | 0.19452 |
| PolarSurfaceArea | 97.91 |
| Druglikeness | 2.8494 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 5 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (5Z)-2-[(4-bromophenoxy)methyl]-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one | 2 - (5Z)-2-[(4-bromophenoxy)methyl]-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off