(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Formula:C33H25N5O2S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is not a drug-like molecule.
| MolName | (5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one |
| MolecularFormula | C33H25N5O2S |
| Smiles | O=C1n2nc(COc3ccccc3)nc2S/C1=C\c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1 |
| InChI | InChI=1S/C33H25N5O2S/c39-32-30(41-33-34-31(36-38(32)33)22-40-27-14-8-3-9-15-27)20-23-16-18-26(19-17-23)37-29(25-12-6-2-7-13-25)21-28(35-37)24-10-4-1-5-11-24/h1-20,29H,21-22H2/t29-/m0/s1 |
| InChIK | ATPPQXAZFUGGJH-LJAQVGFWSA-N |
| TotalMolweight | 555.661 |
| Molweight | 555.661 |
| MonoisotopicMass | 555.172895 |
| CLogP | 6.4124 |
| CLogS | -6.963 |
| H Acceptors | 7 |
| TotalSurfaceArea | 415.26 |
| Relative PSA | 0.20325 |
| PolarSurfaceArea | 97.91 |
| Druglikeness | 4.6394 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56098 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one | 2 - (5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
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