(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-nitro-2-prop-2-ynoxyphenyl)prop-2-enenitrile
Formula:C19H11N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-nitro-2-prop-2-ynoxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-nitro-2-prop-2-ynoxyphenyl)prop-2-enenitrile |
| MolecularFormula | C19H11N3O3S2 |
| Smiles | C#CCOc(cc1)c(/C=C(\C#N)/Sc2nc(cccc3)c3s2)cc1[N+]([O-])=O |
| InChI | InChI=1S/C19H11N3O3S2/c1-2-9-25-17-8-7-14(22(23)24)10-13(17)11-15(12-20)26-19-21-16-5-3-4-6-18(16)27-19/h1,3-8,10-11H,9H2 |
| InChIK | QMAPNLXJRUIIKR-UHFFFAOYSA-N |
| TotalMolweight | 393.446 |
| Molweight | 393.446 |
| MonoisotopicMass | 393.024182 |
| CLogP | 3.4222 |
| CLogS | -6.612 |
| H Acceptors | 6 |
| TotalSurfaceArea | 297.47 |
| Relative PSA | 0.34558 |
| PolarSurfaceArea | 145.27 |
| Druglikeness | -8.6883 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-nitro-2-prop-2-ynoxyphenyl)prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-nitro-2-prop-2-ynoxyphenyl)prop-2-enenitrile
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