N-[(Z)-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
Formula:C16H15N6O4ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is a drug-like molecule.
| MolName | N-[(Z)-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline |
| MolecularFormula | C16H15N6O4ClS2 |
| Smiles | [O-][N+](c(cc(cc1)S(N2CCCC2)(=O)=O)c1N/N=C\c(n(ccs1)c1n1)c1Cl)=O |
| InChI | InChI=1S/C16H15ClN6O4S2/c17-15-14(22-7-8-28-16(22)19-15)10-18-20-12-4-3-11(9-13(12)23(24)25)29(26,27)21-5-1-2-6-21/h3-4,7-10,20H,1-2,5-6H2 |
| InChIK | XDKHHHSMXIKFMG-UHFFFAOYSA-N |
| TotalMolweight | 454.918 |
| Molweight | 454.918 |
| MonoisotopicMass | 454.028471 |
| CLogP | 3.6147 |
| CLogS | -2.708 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 308.7 |
| Relative PSA | 0.40428 |
| PolarSurfaceArea | 161.51 |
| Druglikeness | -2.8285 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline | 2 - N-[(Z)-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
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