(2E)-5-amino-7-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
Formula:C24H14N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2E)-5-amino-7-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is a drug-like molecule.
| MolName | (2E)-5-amino-7-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile |
| MolecularFormula | C24H14N4O5S |
| Smiles | NC(N(C(/C(/S1)=C\c(cc2)cc3c2OCO3)=O)C1=C(C1c(cc2)cc3c2OCO3)C#N)=C1C#N |
| InChI | InChI=1S/C24H14N4O5S/c25-8-14-21(13-2-4-17-19(7-13)33-11-31-17)15(9-26)24-28(22(14)27)23(29)20(34-24)6-12-1-3-16-18(5-12)32-10-30-16/h1-7,21H,10-11,27H2/t21-/m0/s1 |
| InChIK | MVNCAZXPJWYDBP-NRFANRHFSA-N |
| TotalMolweight | 470.464 |
| Molweight | 470.464 |
| MonoisotopicMass | 470.068491 |
| CLogP | 3.9258 |
| CLogS | -8.098 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 327.07 |
| Relative PSA | 0.3561 |
| PolarSurfaceArea | 156.13 |
| Druglikeness | -0.47491 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2E)-5-amino-7-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile | 2 - (2E)-5-amino-7-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
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