4-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
Formula:C20H19N5O5S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine is a drug-like molecule.
| MolName | 4-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine |
| MolecularFormula | C20H19N5O5S2 |
| Smiles | [O-][N+](c1cccc(/C=N\Nc2nc(-c(cc3)ccc3S(N3CCOCC3)(=O)=O)cs2)c1)=O |
| InChI | InChI=1S/C20H19N5O5S2/c26-25(27)17-3-1-2-15(12-17)13-21-23-20-22-19(14-31-20)16-4-6-18(7-5-16)32(28,29)24-8-10-30-11-9-24/h1-7,12-14H,8-11H2,(H,22,23) |
| InChIK | WHBRJELIVRTWGO-UHFFFAOYSA-N |
| TotalMolweight | 473.533 |
| Molweight | 473.533 |
| MonoisotopicMass | 473.08276 |
| CLogP | 4.1672 |
| CLogS | -4.326 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 337.79 |
| Relative PSA | 0.37553 |
| PolarSurfaceArea | 166.33 |
| Druglikeness | 0.015452 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine | 2 - 4-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
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