(E)-3-naphthalen-1-yl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C22H13N3O2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-naphthalen-1-yl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-naphthalen-1-yl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C22H13N3O2S |
| Smiles | N#C/C(/c1nc(-c2cc([N+]([O-])=O)ccc2)cs1)=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C22H13N3O2S/c23-13-18(11-16-7-3-6-15-5-1-2-10-20(15)16)22-24-21(14-28-22)17-8-4-9-19(12-17)25(26)27/h1-12,14H |
| InChIK | XNSCXRUPWHMMNF-UHFFFAOYSA-N |
| TotalMolweight | 383.43 |
| Molweight | 383.43 |
| MonoisotopicMass | 383.072847 |
| CLogP | 4.1857 |
| CLogS | -6.503 |
| H Acceptors | 5 |
| TotalSurfaceArea | 292.17 |
| Relative PSA | 0.25776 |
| PolarSurfaceArea | 110.74 |
| Druglikeness | -6.7995 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-naphthalen-1-yl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-naphthalen-1-yl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
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