(E)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
Formula:C20H13N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C20H13N3O2S |
| Smiles | N#C/C(/c1nc(-c2c(CC3)cccc2)c3s1)=C\c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C20H13N3O2S/c21-12-15(10-13-4-3-6-16(11-13)23(24)25)20-22-19-17-7-2-1-5-14(17)8-9-18(19)26-20/h1-7,10-11H,8-9H2 |
| InChIK | JMRVFRBMSDLNNF-UHFFFAOYSA-N |
| TotalMolweight | 359.408 |
| Molweight | 359.408 |
| MonoisotopicMass | 359.072847 |
| CLogP | 3.5463 |
| CLogS | -5.559 |
| H Acceptors | 5 |
| TotalSurfaceArea | 271.59 |
| Relative PSA | 0.27729 |
| PolarSurfaceArea | 110.74 |
| Druglikeness | -8.5095 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile | 2 - (E)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
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