3-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C21H21N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C21H21N5O4S |
| Smiles | [O-][N+](c(cc(/C=N\N(C=Nc1c2c(CCCC3)c3s1)C2=O)cc1)c1N1CCOCC1)=O |
| InChI | InChI=1S/C21H21N5O4S/c27-21-19-15-3-1-2-4-18(15)31-20(19)22-13-25(21)23-12-14-5-6-16(17(11-14)26(28)29)24-7-9-30-10-8-24/h5-6,11-13H,1-4,7-10H2 |
| InChIK | RTDGNXVMEKQYQE-UHFFFAOYSA-N |
| TotalMolweight | 439.495 |
| Molweight | 439.495 |
| MonoisotopicMass | 439.131425 |
| CLogP | 2.4324 |
| CLogS | -5.614 |
| H Acceptors | 9 |
| TotalSurfaceArea | 320.08 |
| Relative PSA | 0.32473 |
| PolarSurfaceArea | 131.56 |
| Druglikeness | -3.4788 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
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