(E)-3-(4-nitroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C18H11N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-nitroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C18H11N5O4S |
| Smiles | N#C/C(/c1nc(-c(cc2)ccc2[N+]([O-])=O)cs1)=C\Nc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C18H11N5O4S/c19-9-13(10-20-14-3-7-16(8-4-14)23(26)27)18-21-17(11-28-18)12-1-5-15(6-2-12)22(24)25/h1-8,10-11,20H |
| InChIK | ZUTVTORLFZRXRX-UHFFFAOYSA-N |
| TotalMolweight | 393.382 |
| Molweight | 393.382 |
| MonoisotopicMass | 393.053175 |
| CLogP | 1.2404 |
| CLogS | -5.303 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 292.7 |
| Relative PSA | 0.40038 |
| PolarSurfaceArea | 168.59 |
| Druglikeness | -6.8422 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (E)-3-(4-nitroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(4-nitroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
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