(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
Formula:C25H20N4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile |
| MolecularFormula | C25H20N4S |
| Smiles | N#C/C(/c1nc(CCCC2)c2s1)=C\c1cn(-c2ccccc2)nc1-c1ccccc1 |
| InChI | InChI=1S/C25H20N4S/c26-16-19(25-27-22-13-7-8-14-23(22)30-25)15-20-17-29(21-11-5-2-6-12-21)28-24(20)18-9-3-1-4-10-18/h1-6,9-12,15,17H,7-8,13-14H2 |
| InChIK | YAAAJLIRFOFLBO-UHFFFAOYSA-N |
| TotalMolweight | 408.528 |
| Molweight | 408.528 |
| MonoisotopicMass | 408.140866 |
| CLogP | 4.3747 |
| CLogS | -5.398 |
| H Acceptors | 4 |
| TotalSurfaceArea | 323.16 |
| Relative PSA | 0.19411 |
| PolarSurfaceArea | 82.74 |
| Druglikeness | -5.1933 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile | 2 - (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
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