(Z)-1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
Formula:C19H13N2O2ClF2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is a drug-like molecule.
| MolName | (Z)-1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate |
| MolecularFormula | C19H13N2O2ClF2S2 |
| Smiles | [O-]/C(/c(s1)ccc1Cl)=C(/C(Nc(cc1)ccc1OC(F)F)=S)\[n+]1ccccc1 |
| InChI | InChI=1S/C19H13ClF2N2O2S2/c20-15-9-8-14(28-15)17(25)16(24-10-2-1-3-11-24)18(27)23-12-4-6-13(7-5-12)26-19(21)22/h1-11,19H,(H-,23,25,27) |
| InChIK | ZDWMVFHJNCBSFI-UHFFFAOYSA-N |
| TotalMolweight | 438.905 |
| Molweight | 438.905 |
| MonoisotopicMass | 438.007501 |
| CLogP | -1.5873 |
| CLogS | -5.768 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 311.26 |
| Relative PSA | 0.27906 |
| PolarSurfaceArea | 108.53 |
| Druglikeness | -1.4616 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (Z)-1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate | 2 - (Z)-1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
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