(E)-3-(3,4-dichloroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C21H10N4O4Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3,4-dichloroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3,4-dichloroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H10N4O4Cl2S |
| Smiles | N#C/C(/c1nc(C2=Cc(cc(cc3)[N+]([O-])=O)c3OC2=O)cs1)=C\Nc(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C21H10Cl2N4O4S/c22-16-3-1-13(7-17(16)23)25-9-12(8-24)20-26-18(10-32-20)15-6-11-5-14(27(29)30)2-4-19(11)31-21(15)28/h1-7,9-10,25H |
| InChIK | FQOUIJKYPDBJPP-UHFFFAOYSA-N |
| TotalMolweight | 485.306 |
| Molweight | 485.306 |
| MonoisotopicMass | 483.97998 |
| CLogP | 2.7708 |
| CLogS | -6.272 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 338.83 |
| Relative PSA | 0.32409 |
| PolarSurfaceArea | 149.07 |
| Druglikeness | -6.0358 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| 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-(3,4-dichloroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(3,4-dichloroanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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