4-(3-nitrophenyl)-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-amine
Formula:C15H11N5O2S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
4-(3-nitrophenyl)-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-amine is a drug-like molecule.
| MolName | 4-(3-nitrophenyl)-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-amine |
| MolecularFormula | C15H11N5O2S |
| Smiles | [O-][N+](c1cccc(-c2csc(N/N=C/c3ncccc3)n2)c1)=O |
| InChI | InChI=1S/C15H11N5O2S/c21-20(22)13-6-3-4-11(8-13)14-10-23-15(18-14)19-17-9-12-5-1-2-7-16-12/h1-10H,(H,18,19) |
| InChIK | QQIIECCQLAXVNP-UHFFFAOYSA-N |
| TotalMolweight | 325.351 |
| Molweight | 325.351 |
| MonoisotopicMass | 325.063345 |
| CLogP | 4.1775 |
| CLogS | -4.349 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 246.13 |
| Relative PSA | 0.38878 |
| PolarSurfaceArea | 124.23 |
| Druglikeness | -1.2848 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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