(6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C27H24N6O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C27H24N6O2S |
| Smiles | N=C(/C1=C/c2cn(Cc3ccccc3)c3c2cccc3)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C27H24N6O2S/c28-25-21(26(35)29-27-33(25)30-23(36-27)15-24(34)31-12-6-7-13-31)14-19-17-32(16-18-8-2-1-3-9-18)22-11-5-4-10-20(19)22/h1-5,8-11,14,17,28H,6-7,12-13,15-16H2 |
| InChIK | QRBKDHDCYWIZQE-UHFFFAOYSA-N |
| TotalMolweight | 496.594 |
| Molweight | 496.594 |
| MonoisotopicMass | 496.168144 |
| CLogP | 2.2792 |
| CLogS | -2.875 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 363.43 |
| Relative PSA | 0.26459 |
| PolarSurfaceArea | 119.42 |
| Druglikeness | 7.339 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off