(E)-3-(2-iodoanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C21H11N4O4IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-iodoanilino)-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-(2-iodoanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H11N4O4IS |
| Smiles | N#C/C(/c1nc(C2=Cc(cc(cc3)[N+]([O-])=O)c3OC2=O)cs1)=C\Nc(cccc1)c1I |
| InChI | InChI=1S/C21H11IN4O4S/c22-16-3-1-2-4-17(16)24-10-13(9-23)20-25-18(11-31-20)15-8-12-7-14(26(28)29)5-6-19(12)30-21(15)27/h1-8,10-11,24H |
| InChIK | HBNNOVVHYIUCNU-UHFFFAOYSA-N |
| TotalMolweight | 542.308 |
| Molweight | 542.308 |
| MonoisotopicMass | 541.954574 |
| CLogP | 1.9959 |
| CLogS | -5.816 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 334.27 |
| Relative PSA | 0.32851 |
| PolarSurfaceArea | 149.07 |
| Druglikeness | -5.6423 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(2-iodoanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(2-iodoanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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