(E)-3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C21H10N4O2BrClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H10N4O2BrClS |
| Smiles | N#C/C(/c1nc(-c(cc2)ccc2[N+]([O-])=O)cs1)=C\c(cc(cc(cc1)Br)c1n1)c1Cl |
| InChI | InChI=1S/C21H10BrClN4O2S/c22-16-3-6-18-13(9-16)7-14(20(23)25-18)8-15(10-24)21-26-19(11-30-21)12-1-4-17(5-2-12)27(28)29/h1-9,11H |
| InChIK | HWJIYMVEJZRFNU-UHFFFAOYSA-N |
| TotalMolweight | 497.759 |
| Molweight | 497.759 |
| MonoisotopicMass | 495.939634 |
| CLogP | 4.7359 |
| CLogS | -6.936 |
| H Acceptors | 6 |
| TotalSurfaceArea | 324.98 |
| Relative PSA | 0.26549 |
| PolarSurfaceArea | 123.63 |
| Druglikeness | -8.5252 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
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