[4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzoate
Formula:C24H13N2O5F3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzoate is not a drug-like molecule.
| MolName | [4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C24H13N2O5F3S2 |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc1ccc(/C=C(\C(N2c3cc(C(F)(F)F)ccc3)=O)/SC2=S)cc1)=O)=O |
| InChI | InChI=1S/C24H13F3N2O5S2/c25-24(26,27)16-2-1-3-18(13-16)28-21(30)20(36-23(28)35)12-14-4-10-19(11-5-14)34-22(31)15-6-8-17(9-7-15)29(32)33/h1-13H |
| InChIK | PGCTXPYUDMWYTR-UHFFFAOYSA-N |
| TotalMolweight | 530.502 |
| Molweight | 530.502 |
| MonoisotopicMass | 530.021797 |
| CLogP | 4.2495 |
| CLogS | -7.691 |
| H Acceptors | 7 |
| TotalSurfaceArea | 363.12 |
| Relative PSA | 0.31819 |
| PolarSurfaceArea | 149.82 |
| Druglikeness | -9.4421 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzoate
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