N-[(E)-(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
Formula:C14H14N4O2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(E)-(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is a drug-like molecule.
| MolName | N-[(E)-(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine |
| MolecularFormula | C14H14N4O2S |
| Smiles | [O-][N+](c1c(/C=N/Nc2nc(CCCC3)c3s2)cccc1)=O |
| InChI | InChI=1S/C14H14N4O2S/c19-18(20)12-7-3-1-5-10(12)9-15-17-14-16-11-6-2-4-8-13(11)21-14/h1,3,5,7,9H,2,4,6,8H2,(H,16,17) |
| InChIK | YKHGYSLIMUMDHE-UHFFFAOYSA-N |
| TotalMolweight | 302.357 |
| Molweight | 302.357 |
| MonoisotopicMass | 302.083746 |
| CLogP | 4.6672 |
| CLogS | -4.568 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 229.15 |
| Relative PSA | 0.36971 |
| PolarSurfaceArea | 111.34 |
| Druglikeness | -6.3188 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| 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 - N-[(E)-(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine | 2 - N-[(E)-(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
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