(E)-2-cyano-N-[(E)-[[4-(1,1-dioxothiazinan-2-yl)phenyl]-phenylmethylidene]amino]-3-phenylprop-2-enamide
Formula:C27H24N4O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-[(E)-[[4-(1,1-dioxothiazinan-2-yl)phenyl]-phenylmethylidene]amino]-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-[(E)-[[4-(1,1-dioxothiazinan-2-yl)phenyl]-phenylmethylidene]amino]-3-phenylprop-2-enamide |
| MolecularFormula | C27H24N4O3S |
| Smiles | N#C/C(/C(N/N=C(\c1ccccc1)/c(cc1)ccc1N(CCCC1)S1(=O)=O)=O)=C\c1ccccc1 |
| InChI | InChI=1S/C27H24N4O3S/c28-20-24(19-21-9-3-1-4-10-21)27(32)30-29-26(22-11-5-2-6-12-22)23-13-15-25(16-14-23)31-17-7-8-18-35(31,33)34/h1-6,9-16,19H,7-8,17-18H2,(H,30,32) |
| InChIK | LOZGWJLPHIYUKK-UHFFFAOYSA-N |
| TotalMolweight | 484.579 |
| Molweight | 484.579 |
| MonoisotopicMass | 484.156911 |
| CLogP | 3.7445 |
| CLogS | -7.954 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 371.8 |
| Relative PSA | 0.21974 |
| PolarSurfaceArea | 111.01 |
| Druglikeness | -2.5237 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; acyl-hydrazone |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 7 |
| Amides | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-[(E)-[[4-(1,1-dioxothiazinan-2-yl)phenyl]-phenylmethylidene]amino]-3-phenylprop-2-enamide | 2 - (E)-2-cyano-N-[(E)-[[4-(1,1-dioxothiazinan-2-yl)phenyl]-phenylmethylidene]amino]-3-phenylprop-2-enamide
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