2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
Formula:C14H10N4O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide |
| MolecularFormula | C14H10N4O3S3 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CSc2nc(cccc3)c3s2)=O)s1)=O |
| InChI | InChI=1S/C14H10N4O3S3/c19-12(17-15-7-9-5-6-13(23-9)18(20)21)8-22-14-16-10-3-1-2-4-11(10)24-14/h1-7H,8H2,(H,17,19) |
| InChIK | BTXSMCWHADIOQL-UHFFFAOYSA-N |
| TotalMolweight | 378.456 |
| Molweight | 378.456 |
| MonoisotopicMass | 377.991501 |
| CLogP | 3.0509 |
| CLogS | -5.719 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 267.15 |
| Relative PSA | 0.50762 |
| PolarSurfaceArea | 181.95 |
| Druglikeness | 0.60779 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide | 2 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
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