(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile
Formula:C21H13N5O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile |
| MolecularFormula | C21H13N5O2S |
| Smiles | N#C/C(/c1nc(-c2cc([N+]([O-])=O)ccc2)cs1)=C\Nc1cc2cccnc2cc1 |
| InChI | InChI=1S/C21H13N5O2S/c22-11-16(12-24-17-6-7-19-14(9-17)4-2-8-23-19)21-25-20(13-29-21)15-3-1-5-18(10-15)26(27)28/h1-10,12-13,24H |
| InChIK | JXDRDNKBABTIEG-UHFFFAOYSA-N |
| TotalMolweight | 399.433 |
| Molweight | 399.433 |
| MonoisotopicMass | 399.078995 |
| CLogP | 2.478 |
| CLogS | -5.549 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 302.39 |
| Relative PSA | 0.32322 |
| PolarSurfaceArea | 135.66 |
| Druglikeness | -6.8422 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| 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)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile | 2 - (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(quinolin-6-ylamino)prop-2-enenitrile
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