(2E)-2-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
Formula:C16H9N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is a drug-like molecule.
| MolName | (2E)-2-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one |
| MolecularFormula | C16H9N3O3S |
| Smiles | [O-][N+](c1cccc(/C=C2/Sc3nc(cccc4)c4n3C2=O)c1)=O |
| InChI | InChI=1S/C16H9N3O3S/c20-15-14(9-10-4-3-5-11(8-10)19(21)22)23-16-17-12-6-1-2-7-13(12)18(15)16/h1-9H |
| InChIK | XBMKPBKZDSJTCY-UHFFFAOYSA-N |
| TotalMolweight | 323.331 |
| Molweight | 323.331 |
| MonoisotopicMass | 323.036462 |
| CLogP | 2.5846 |
| CLogS | -4.595 |
| H Acceptors | 6 |
| TotalSurfaceArea | 225.7 |
| Relative PSA | 0.34909 |
| PolarSurfaceArea | 106.01 |
| Druglikeness | -1.723 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2E)-2-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one | 2 - (2E)-2-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
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