(E)-3-(3-nitroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C21H11N5O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-(3-nitroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H11N5O6S |
| Smiles | N#C/C(/c1nc(C2=Cc(cc(cc3)[N+]([O-])=O)c3OC2=O)cs1)=C\Nc1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C21H11N5O6S/c22-9-13(10-23-14-2-1-3-15(8-14)25(28)29)20-24-18(11-33-20)17-7-12-6-16(26(30)31)4-5-19(12)32-21(17)27/h1-8,10-11,23H |
| InChIK | TYDNNLAFKSHDQJ-UHFFFAOYSA-N |
| TotalMolweight | 461.413 |
| Molweight | 461.413 |
| MonoisotopicMass | 461.043005 |
| CLogP | 0.6372 |
| CLogS | -5.26 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 331.66 |
| Relative PSA | 0.42281 |
| PolarSurfaceArea | 194.89 |
| Druglikeness | -6.1121 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (E)-3-(3-nitroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(3-nitroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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