(E)-3-(2-chloroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C21H11N4O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-chloroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2-chloroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H11N4O4ClS |
| Smiles | N#C/C(/c1nc(C2=Cc(cc(cc3)[N+]([O-])=O)c3OC2=O)cs1)=C\Nc(cccc1)c1Cl |
| InChI | InChI=1S/C21H11ClN4O4S/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 | KFSZJAFMSDMZJN-UHFFFAOYSA-N |
| TotalMolweight | 450.861 |
| Molweight | 450.861 |
| MonoisotopicMass | 450.018953 |
| CLogP | 2.1648 |
| CLogS | -5.536 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 323.41 |
| Relative PSA | 0.33954 |
| PolarSurfaceArea | 149.07 |
| Druglikeness | -6.0358 |
| 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-chloroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(2-chloroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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