2-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]acetic acid
Formula:C16H12N4O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]acetic acid |
| MolecularFormula | C16H12N4O4S |
| Smiles | [O-][N+](c1ccc(/C=N\N=C2\Sc(cccc3)c3N2CC(O)=O)cc1)=O |
| InChI | InChI=1S/C16H12N4O4S/c21-15(22)10-19-13-3-1-2-4-14(13)25-16(19)18-17-9-11-5-7-12(8-6-11)20(23)24/h1-9H,10H2,(H,21,22) |
| InChIK | ZOOHPIGIWTWRLC-UHFFFAOYSA-N |
| TotalMolweight | 356.361 |
| Molweight | 356.361 |
| MonoisotopicMass | 356.057926 |
| CLogP | 2.424 |
| CLogS | -5.42 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 256.57 |
| Relative PSA | 0.39217 |
| PolarSurfaceArea | 136.38 |
| Druglikeness | -7.0798 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]acetic acid | 2 - 2-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]acetic acid
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