2-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C19H13N3O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C19H13N3O3S3 |
| Smiles | OC(CN(C(/C(/S1)=C/c2cn(-c3ccccc3)nc2-c2cccs2)=O)C1=S)=O |
| InChI | InChI=1S/C19H13N3O3S3/c23-16(24)11-21-18(25)15(28-19(21)26)9-12-10-22(13-5-2-1-3-6-13)20-17(12)14-7-4-8-27-14/h1-10H,11H2,(H,23,24) |
| InChIK | IIILFUDXGNDMSG-UHFFFAOYSA-N |
| TotalMolweight | 427.528 |
| Molweight | 427.528 |
| MonoisotopicMass | 427.011902 |
| CLogP | 1.4696 |
| CLogS | -4.347 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 304 |
| Relative PSA | 0.41586 |
| PolarSurfaceArea | 161.06 |
| Druglikeness | 0.59107 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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