(E)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(5-nitro-2-pyridin-2-ylsulfanylphenyl)prop-2-enenitrile
Formula:C27H17N5O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(5-nitro-2-pyridin-2-ylsulfanylphenyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(5-nitro-2-pyridin-2-ylsulfanylphenyl)prop-2-enenitrile |
| MolecularFormula | C27H17N5O4S2 |
| Smiles | N#C/C(/c1nc(CCN(C(c2c3cccc2)=O)C3=O)cs1)=C\c(cc(cc1)[N+]([O-])=O)c1Sc1ncccc1 |
| InChI | InChI=1S/C27H17N5O4S2/c28-15-18(13-17-14-20(32(35)36)8-9-23(17)38-24-7-3-4-11-29-24)25-30-19(16-37-25)10-12-31-26(33)21-5-1-2-6-22(21)27(31)34/h1-9,11,13-14,16H,10,12H2 |
| InChIK | QTDSHLYPCFOFAZ-UHFFFAOYSA-N |
| TotalMolweight | 539.595 |
| Molweight | 539.595 |
| MonoisotopicMass | 539.072195 |
| CLogP | 3.3949 |
| CLogS | -5.341 |
| H Acceptors | 9 |
| TotalSurfaceArea | 393.4 |
| Relative PSA | 0.3391 |
| PolarSurfaceArea | 186.31 |
| Druglikeness | -3.8443 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(5-nitro-2-pyridin-2-ylsulfanylphenyl)prop-2-enenitrile | 2 - (E)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-(5-nitro-2-pyridin-2-ylsulfanylphenyl)prop-2-enenitrile
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