N-[(E)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]pyridine-2-carboxamide
Formula:C20H13N5O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]pyridine-2-carboxamide is a drug-like molecule.
| MolName | N-[(E)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]pyridine-2-carboxamide |
| MolecularFormula | C20H13N5O3S2 |
| Smiles | [O-][N+](c(cc(/C=N/NC(c1ncccc1)=O)cc1)c1Sc1nc(cccc2)c2s1)=O |
| InChI | InChI=1S/C20H13N5O3S2/c26-19(15-6-3-4-10-21-15)24-22-12-13-8-9-18(16(11-13)25(27)28)30-20-23-14-5-1-2-7-17(14)29-20/h1-12H,(H,24,26) |
| InChIK | VETPOUSMTYVIFM-UHFFFAOYSA-N |
| TotalMolweight | 435.487 |
| Molweight | 435.487 |
| MonoisotopicMass | 435.04598 |
| CLogP | 3.6561 |
| CLogS | -6.032 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 315.97 |
| Relative PSA | 0.39947 |
| PolarSurfaceArea | 166.6 |
| Druglikeness | -0.51165 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]pyridine-2-carboxamide | 2 - N-[(E)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]pyridine-2-carboxamide
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