N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-3-hydroxybenzamide
Formula:C21H14N4O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-3-hydroxybenzamide is a drug-like molecule.
| MolName | N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-3-hydroxybenzamide |
| MolecularFormula | C21H14N4O4S2 |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1cc(O)ccc1)=O)cc1)c1Sc1nc(cccc2)c2s1)=O |
| InChI | InChI=1S/C21H14N4O4S2/c26-15-5-3-4-14(11-15)20(27)24-22-12-13-8-9-19(17(10-13)25(28)29)31-21-23-16-6-1-2-7-18(16)30-21/h1-12,26H,(H,24,27) |
| InChIK | QTYQYYWMFWKXGM-UHFFFAOYSA-N |
| TotalMolweight | 450.498 |
| Molweight | 450.498 |
| MonoisotopicMass | 450.045646 |
| CLogP | 4.2573 |
| CLogS | -6.507 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 323.56 |
| Relative PSA | 0.39668 |
| PolarSurfaceArea | 173.94 |
| Druglikeness | -0.52872 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-3-hydroxybenzamide | 2 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-3-hydroxybenzamide
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