(E)-3-(2-chloroquinolin-3-yl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C21H11N4O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-chloroquinolin-3-yl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2-chloroquinolin-3-yl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H11N4O2ClS |
| Smiles | N#C/C(/c1nc(-c2cc([N+]([O-])=O)ccc2)cs1)=C\c1cc2ccccc2nc1Cl |
| InChI | InChI=1S/C21H11ClN4O2S/c22-20-15(8-13-4-1-2-7-18(13)24-20)9-16(11-23)21-25-19(12-29-21)14-5-3-6-17(10-14)26(27)28/h1-10,12H |
| InChIK | XUYXFGYFGYOXAK-UHFFFAOYSA-N |
| TotalMolweight | 418.863 |
| Molweight | 418.863 |
| MonoisotopicMass | 418.029123 |
| CLogP | 4.0107 |
| CLogS | -6.102 |
| H Acceptors | 6 |
| TotalSurfaceArea | 306.35 |
| Relative PSA | 0.28164 |
| PolarSurfaceArea | 123.63 |
| Druglikeness | -6.7352 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(2-chloroquinolin-3-yl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(2-chloroquinolin-3-yl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
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