N-[(E)-(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-nitrobenzamide
Formula:C17H14N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(E)-(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-nitrobenzamide |
| MolecularFormula | C17H14N4O4S |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C(\N1Cc2ccccc2)/SCC1=O)=O)=O |
| InChI | InChI=1S/C17H14N4O4S/c22-15-11-26-17(20(15)10-12-4-2-1-3-5-12)19-18-16(23)13-6-8-14(9-7-13)21(24)25/h1-9H,10-11H2,(H,18,23) |
| InChIK | MRNOBGVQTGATBH-UHFFFAOYSA-N |
| TotalMolweight | 370.388 |
| Molweight | 370.388 |
| MonoisotopicMass | 370.073576 |
| CLogP | 1.7341 |
| CLogS | -4.521 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 268.43 |
| Relative PSA | 0.37444 |
| PolarSurfaceArea | 132.89 |
| Druglikeness | 0.56049 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-nitrobenzamide | 2 - N-[(E)-(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-nitrobenzamide
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