N-[(E)-[[4-(1,1-dioxothiazinan-2-yl)phenyl]-phenylmethylidene]amino]-2-oxochromene-3-carboxamide
Formula:C27H23N3O5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
N-[(E)-[[4-(1,1-dioxothiazinan-2-yl)phenyl]-phenylmethylidene]amino]-2-oxochromene-3-carboxamide is not a drug-like molecule.
| MolName | N-[(E)-[[4-(1,1-dioxothiazinan-2-yl)phenyl]-phenylmethylidene]amino]-2-oxochromene-3-carboxamide |
| MolecularFormula | C27H23N3O5S |
| Smiles | O=C(C1=Cc(cccc2)c2OC1=O)N/N=C(\c1ccccc1)/c(cc1)ccc1N(CCCC1)S1(=O)=O |
| InChI | InChI=1S/C27H23N3O5S/c31-26(23-18-21-10-4-5-11-24(21)35-27(23)32)29-28-25(19-8-2-1-3-9-19)20-12-14-22(15-13-20)30-16-6-7-17-36(30,33)34/h1-5,8-15,18H,6-7,16-17H2,(H,29,31) |
| InChIK | VEUVYRFDCXBVOY-UHFFFAOYSA-N |
| TotalMolweight | 501.562 |
| Molweight | 501.562 |
| MonoisotopicMass | 501.135842 |
| CLogP | 3.0799 |
| CLogS | -7.652 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 364.34 |
| Relative PSA | 0.25026 |
| PolarSurfaceArea | 113.52 |
| Druglikeness | 1.2491 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; acyl-hydrazone |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - N-[(E)-[[4-(1,1-dioxothiazinan-2-yl)phenyl]-phenylmethylidene]amino]-2-oxochromene-3-carboxamide | 2 - N-[(E)-[[4-(1,1-dioxothiazinan-2-yl)phenyl]-phenylmethylidene]amino]-2-oxochromene-3-carboxamide
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