N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
Formula:C23H22N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is a drug-like molecule.
| MolName | N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide |
| MolecularFormula | C23H22N4O5S |
| Smiles | [O-][N+](c(cc(cc1)C(NCCN(C(/C(/S2)=C/c3ccccc3)=O)C2=O)=O)c1N1CCCC1)=O |
| InChI | InChI=1S/C23H22N4O5S/c28-21(17-8-9-18(19(15-17)27(31)32)25-11-4-5-12-25)24-10-13-26-22(29)20(33-23(26)30)14-16-6-2-1-3-7-16/h1-3,6-9,14-15H,4-5,10-13H2,(H,24,28) |
| InChIK | IQLKXOITTWCREJ-UHFFFAOYSA-N |
| TotalMolweight | 466.517 |
| Molweight | 466.517 |
| MonoisotopicMass | 466.131091 |
| CLogP | 2.2455 |
| CLogS | -5.206 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 339.76 |
| Relative PSA | 0.31078 |
| PolarSurfaceArea | 140.84 |
| Druglikeness | 0.69007 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide | 2 - N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
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