(E)-3-(naphthalen-1-ylamino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C25H14N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-(naphthalen-1-ylamino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(naphthalen-1-ylamino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C25H14N4O4S |
| Smiles | N#C/C(/c1nc(C2=Cc(cc(cc3)[N+]([O-])=O)c3OC2=O)cs1)=C\Nc1cccc2ccccc12 |
| InChI | InChI=1S/C25H14N4O4S/c26-12-17(13-27-21-7-3-5-15-4-1-2-6-19(15)21)24-28-22(14-34-24)20-11-16-10-18(29(31)32)8-9-23(16)33-25(20)30/h1-11,13-14,27H |
| InChIK | XRRMKXYJPMJZGB-UHFFFAOYSA-N |
| TotalMolweight | 466.476 |
| Molweight | 466.476 |
| MonoisotopicMass | 466.073576 |
| CLogP | 2.7532 |
| CLogS | -6.406 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 342.59 |
| Relative PSA | 0.32053 |
| PolarSurfaceArea | 149.07 |
| Druglikeness | -6.1121 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(naphthalen-1-ylamino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(naphthalen-1-ylamino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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