4-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Formula:C21H13NO3S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid |
| MolecularFormula | C21H13NO3S2 |
| Smiles | OC(c(cc1)ccc1N(C(/C(/S1)=C\c2cccc3ccccc23)=O)C1=S)=O |
| InChI | InChI=1S/C21H13NO3S2/c23-19-18(12-15-6-3-5-13-4-1-2-7-17(13)15)27-21(26)22(19)16-10-8-14(9-11-16)20(24)25/h1-12H,(H,24,25) |
| InChIK | MPIUVTPLAGTMLD-UHFFFAOYSA-N |
| TotalMolweight | 391.47 |
| Molweight | 391.47 |
| MonoisotopicMass | 391.033684 |
| CLogP | 3.5718 |
| CLogS | -6.602 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 281.18 |
| Relative PSA | 0.31375 |
| PolarSurfaceArea | 115 |
| Druglikeness | 2.7156 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid | 2 - 4-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
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