3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C21H16N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C21H16N4O4S |
| Smiles | [O-][N+](c1cccc(-c2ccc(/C=N\N(C=Nc3c4c(CCCC5)c5s3)C4=O)o2)c1)=O |
| InChI | InChI=1S/C21H16N4O4S/c26-21-19-16-6-1-2-7-18(16)30-20(19)22-12-24(21)23-11-15-8-9-17(29-15)13-4-3-5-14(10-13)25(27)28/h3-5,8-12H,1-2,6-7H2 |
| InChIK | SRIAJLIZKGCQEW-UHFFFAOYSA-N |
| TotalMolweight | 420.448 |
| Molweight | 420.448 |
| MonoisotopicMass | 420.089226 |
| CLogP | 3.7023 |
| CLogS | -6.971 |
| H Acceptors | 8 |
| TotalSurfaceArea | 307.69 |
| Relative PSA | 0.33963 |
| PolarSurfaceArea | 132.23 |
| Druglikeness | -1.6756 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off