2-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
Formula:C21H16N3O4ClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is not a drug-like molecule.
| MolName | 2-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid |
| MolecularFormula | C21H16N3O4ClS3 |
| Smiles | OS(CCN(C(/C(/S1)=C/c2cn(-c3ccccc3)nc2-c(cc2)ccc2Cl)=O)C1=S)(=O)=O |
| InChI | InChI=1S/C21H16ClN3O4S3/c22-16-8-6-14(7-9-16)19-15(13-25(23-19)17-4-2-1-3-5-17)12-18-20(26)24(21(30)31-18)10-11-32(27,28)29/h1-9,12-13H,10-11H2,(H,27,28,29) |
| InChIK | VFKFCXZLDLEWAH-UHFFFAOYSA-N |
| TotalMolweight | 506.026 |
| Molweight | 506.026 |
| MonoisotopicMass | 504.999144 |
| CLogP | 1.0281 |
| CLogS | -4.911 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 348.07 |
| Relative PSA | 0.34936 |
| PolarSurfaceArea | 158.27 |
| Druglikeness | -5.1196 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid | 2 - 2-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
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