N-[(Z)-[2-(4-chlorophenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide
Formula:C22H14N5O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-(4-chlorophenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[2-(4-chlorophenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide |
| MolecularFormula | C22H14N5O4ClS |
| Smiles | [O-][N+](c1cccc(C(N/N=C\C(C(N(C=CC=C2)C2=N2)=O)=C2Sc(cc2)ccc2Cl)=O)c1)=O |
| InChI | InChI=1S/C22H14ClN5O4S/c23-15-7-9-17(10-8-15)33-21-18(22(30)27-11-2-1-6-19(27)25-21)13-24-26-20(29)14-4-3-5-16(12-14)28(31)32/h1-13H,(H,26,29) |
| InChIK | CKNUODCDCRAMJR-UHFFFAOYSA-N |
| TotalMolweight | 479.903 |
| Molweight | 479.903 |
| MonoisotopicMass | 479.045502 |
| CLogP | 2.29 |
| CLogS | -6.296 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 343.51 |
| Relative PSA | 0.3261 |
| PolarSurfaceArea | 145.25 |
| Druglikeness | 1.712 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-(4-chlorophenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide | 2 - N-[(Z)-[2-(4-chlorophenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide
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