(E)-N-(5-benzyl-1,3-thiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
Formula:C20H14N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(5-benzyl-1,3-thiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(5-benzyl-1,3-thiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C20H14N4O3S |
| Smiles | N#C/C(/C(Nc1ncc(Cc2ccccc2)s1)=O)=C\c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C20H14N4O3S/c21-12-16(10-15-6-8-17(9-7-15)24(26)27)19(25)23-20-22-13-18(28-20)11-14-4-2-1-3-5-14/h1-10,13H,11H2,(H,22,23,25) |
| InChIK | UYSAOTLVBGZOGA-UHFFFAOYSA-N |
| TotalMolweight | 390.422 |
| Molweight | 390.422 |
| MonoisotopicMass | 390.078661 |
| CLogP | 3.5901 |
| CLogS | -5.784 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 300.54 |
| Relative PSA | 0.3321 |
| PolarSurfaceArea | 139.84 |
| Druglikeness | -5.4606 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(5-benzyl-1,3-thiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide | 2 - (E)-N-(5-benzyl-1,3-thiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
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