(5E)-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C27H20N4O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is not a drug-like molecule.
| MolName | (5E)-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C27H20N4O3S2 |
| Smiles | [O-][N+](c1cccc(-c(c(/C=C(\C(N2CCc3ccccc3)=O)/SC2=S)c2)nn2-c2ccccc2)c1)=O |
| InChI | InChI=1S/C27H20N4O3S2/c32-26-24(36-27(35)29(26)15-14-19-8-3-1-4-9-19)17-21-18-30(22-11-5-2-6-12-22)28-25(21)20-10-7-13-23(16-20)31(33)34/h1-13,16-18H,14-15H2 |
| InChIK | CGFWVWHYNDRAFW-UHFFFAOYSA-N |
| TotalMolweight | 512.613 |
| Molweight | 512.613 |
| MonoisotopicMass | 512.097681 |
| CLogP | 3.2427 |
| CLogS | -6.546 |
| H Acceptors | 7 |
| TotalSurfaceArea | 381.15 |
| Relative PSA | 0.28949 |
| PolarSurfaceArea | 141.34 |
| Druglikeness | 0.98535 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
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