3-[(E)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C21H21N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(E)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C21H21N5O3S |
| Smiles | [O-][N+](c(cc1)cc(/C=N/N(C=Nc2c3c(CCCC4)c4s2)C3=O)c1N1CCCC1)=O |
| InChI | InChI=1S/C21H21N5O3S/c27-21-19-16-5-1-2-6-18(16)30-20(19)22-13-25(21)23-12-14-11-15(26(28)29)7-8-17(14)24-9-3-4-10-24/h7-8,11-13H,1-6,9-10H2 |
| InChIK | ZELVNYUOCQUOTE-UHFFFAOYSA-N |
| TotalMolweight | 423.496 |
| Molweight | 423.496 |
| MonoisotopicMass | 423.13651 |
| CLogP | 3.2544 |
| CLogS | -6.233 |
| H Acceptors | 8 |
| TotalSurfaceArea | 310.08 |
| Relative PSA | 0.30295 |
| PolarSurfaceArea | 122.33 |
| Druglikeness | -1.6929 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(E)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(E)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
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