N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-benzothiazol-2-amine
Formula:C16H12N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-benzothiazol-2-amine is a drug-like molecule.
| MolName | N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C16H12N4O2S |
| Smiles | [O-][N+](c1c(/C=C/C=N\Nc2nc(cccc3)c3s2)cccc1)=O |
| InChI | InChI=1S/C16H12N4O2S/c21-20(22)14-9-3-1-6-12(14)7-5-11-17-19-16-18-13-8-2-4-10-15(13)23-16/h1-11H,(H,18,19) |
| InChIK | RVUWYJDSCGQYAE-UHFFFAOYSA-N |
| TotalMolweight | 324.363 |
| Molweight | 324.363 |
| MonoisotopicMass | 324.068096 |
| CLogP | 4.5696 |
| CLogS | -4.868 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 248.71 |
| Relative PSA | 0.34064 |
| PolarSurfaceArea | 111.34 |
| Druglikeness | -2.6712 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-benzothiazol-2-amine | 2 - N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-benzothiazol-2-amine
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