(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
Formula:C26H18N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is a drug-like molecule.
| MolName | (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide |
| MolecularFormula | C26H18N4O4S |
| Smiles | N#C/C(/C(NCc1ccccc1)=O)=C(/N(C1=O)c2ccccc2)\S/C1=C/c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C26H18N4O4S/c27-16-22(24(31)28-17-18-8-3-1-4-9-18)26-29(20-11-5-2-6-12-20)25(32)23(35-26)15-19-10-7-13-21(14-19)30(33)34/h1-15H,17H2,(H,28,31) |
| InChIK | QLPRZURKOXCRHD-UHFFFAOYSA-N |
| TotalMolweight | 482.519 |
| Molweight | 482.519 |
| MonoisotopicMass | 482.104876 |
| CLogP | 3.5023 |
| CLogS | -6.589 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 360.8 |
| Relative PSA | 0.28426 |
| PolarSurfaceArea | 144.32 |
| Druglikeness | -4.0736 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; aromatic nitro |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide | 2 - (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
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