(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C21H22N4O4S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C21H22N4O4S3 |
| Smiles | O=C(/C(/S1)=C/C2=C(N3CCCCC3)N=C(C=CC=C3)N3C2=O)N(C(CC2)CS2(=O)=O)C1=S |
| InChI | InChI=1S/C21H22N4O4S3/c26-19-15(12-16-20(27)25(21(30)31-16)14-7-11-32(28,29)13-14)18(23-8-3-1-4-9-23)22-17-6-2-5-10-24(17)19/h2,5-6,10,12,14H,1,3-4,7-9,11,13H2/t14-/m1/s1 |
| InChIK | FEPUETDKRKKECF-CQSZACIVSA-N |
| TotalMolweight | 490.628 |
| Molweight | 490.628 |
| MonoisotopicMass | 490.080316 |
| CLogP | 0.028 |
| CLogS | -4.59 |
| H Acceptors | 8 |
| TotalSurfaceArea | 337.36 |
| Relative PSA | 0.36255 |
| PolarSurfaceArea | 156.13 |
| Druglikeness | 0.89075 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Sp3Atoms | 12 |
| Symmetricatoms | 3 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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