2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
Formula:C13H11N5O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide |
| MolecularFormula | C13H11N5O5S |
| Smiles | Nc1nc(CC(N/N=C\c(cc2OCOc2c2)c2[N+]([O-])=O)=O)cs1 |
| InChI | InChI=1S/C13H11N5O5S/c14-13-16-8(5-24-13)2-12(19)17-15-4-7-1-10-11(23-6-22-10)3-9(7)18(20)21/h1,3-5H,2,6H2,(H2,14,16)(H,17,19) |
| InChIK | POUMEGOGQJDESI-UHFFFAOYSA-N |
| TotalMolweight | 349.326 |
| Molweight | 349.326 |
| MonoisotopicMass | 349.04809 |
| CLogP | 1.2211 |
| CLogS | -4.69 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 247.9 |
| Relative PSA | 0.53663 |
| PolarSurfaceArea | 172.89 |
| Druglikeness | 1.2677 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide | 2 - 2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
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