3-[2-[(E)-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
Formula:C25H22N3O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(E)-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is not a drug-like molecule.
| MolName | 3-[2-[(E)-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid |
| MolecularFormula | C25H22N3O3S3 |
| Smiles | OS(CCC[n+]1c(/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)sc2c1cccc2)(=O)=O |
| InChI | InChI=1S/C25H21N3O3S3/c29-34(30,31)17-7-15-27-21-10-4-5-11-22(21)33-24(27)14-13-19-18-28(20-8-2-1-3-9-20)26-25(19)23-12-6-16-32-23/h1-6,8-14,16,18H,7,15,17H2/p+1 |
| InChIK | YCFYBADXNKDYKY-UHFFFAOYSA-O |
| TotalMolweight | 508.666 |
| Molweight | 508.666 |
| MonoisotopicMass | 508.082327 |
| CLogP | -0.6972 |
| CLogS | -4.612 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 366.99 |
| Relative PSA | 0.28066 |
| PolarSurfaceArea | 140.93 |
| Druglikeness | -3.1024 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[2-[(E)-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid | 2 - 3-[2-[(E)-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
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