2-nitro-N-[(Z)-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-4-pyrrolidin-1-ylsulfonylaniline
Formula:C22H20N6O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-nitro-N-[(Z)-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-4-pyrrolidin-1-ylsulfonylaniline is a drug-like molecule.
| MolName | 2-nitro-N-[(Z)-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-4-pyrrolidin-1-ylsulfonylaniline |
| MolecularFormula | C22H20N6O4S2 |
| Smiles | [O-][N+](c(cc(cc1)S(N2CCCC2)(=O)=O)c1N/N=C\c1c(-c2ccccc2)nc2sccn12)=O |
| InChI | InChI=1S/C22H20N6O4S2/c29-28(30)19-14-17(34(31,32)26-10-4-5-11-26)8-9-18(19)25-23-15-20-21(16-6-2-1-3-7-16)24-22-27(20)12-13-33-22/h1-3,6-9,12-15,25H,4-5,10-11H2 |
| InChIK | BMCSHKYPRFPHBT-UHFFFAOYSA-N |
| TotalMolweight | 496.571 |
| Molweight | 496.571 |
| MonoisotopicMass | 496.098744 |
| CLogP | 4.6615 |
| CLogS | -3.987 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 353.04 |
| Relative PSA | 0.3535 |
| PolarSurfaceArea | 161.51 |
| Druglikeness | -2.7443 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-nitro-N-[(Z)-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-4-pyrrolidin-1-ylsulfonylaniline | 2 - 2-nitro-N-[(Z)-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-4-pyrrolidin-1-ylsulfonylaniline
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