2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
Formula:C23H18N5O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C23H18N5O3ClS |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(CSc2nc(cccc3)c3n2Cc2ccccc2)=O)c1Cl)=O |
| InChI | InChI=1S/C23H18ClN5O3S/c24-19-11-10-18(29(31)32)12-17(19)13-25-27-22(30)15-33-23-26-20-8-4-5-9-21(20)28(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,27,30) |
| InChIK | XBCBSGYQHPPVKE-UHFFFAOYSA-N |
| TotalMolweight | 479.947 |
| Molweight | 479.947 |
| MonoisotopicMass | 479.081887 |
| CLogP | 4.2604 |
| CLogS | -5.892 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 353.41 |
| Relative PSA | 0.28794 |
| PolarSurfaceArea | 130.4 |
| Druglikeness | 1.1605 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide | 2 - 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
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