(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
Formula:C24H12N4O2Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile |
| MolecularFormula | C24H12N4O2Cl2S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Oc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C24H12Cl2N4O2S/c25-15-8-9-19(17(26)12-15)32-22-16(24(31)30-10-4-3-7-21(30)29-22)11-14(13-27)23-28-18-5-1-2-6-20(18)33-23/h1-12H |
| InChIK | GJUSCLFHWVGOFW-UHFFFAOYSA-N |
| TotalMolweight | 491.357 |
| Molweight | 491.357 |
| MonoisotopicMass | 490.0058 |
| CLogP | 4.4112 |
| CLogS | -7.144 |
| H Acceptors | 6 |
| TotalSurfaceArea | 349.52 |
| Relative PSA | 0.23744 |
| PolarSurfaceArea | 106.82 |
| Druglikeness | -0.074171 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off