(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazolidin-4-one
Formula:C23H21N4O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazolidin-4-one |
| MolecularFormula | C23H21N4O3F3S |
| Smiles | O=C(/C(/N1)=C/c(cc2)cc3c2OCO3)N(CN(CC2)CCN2c2cc(C(F)(F)F)ccc2)C1=S |
| InChI | InChI=1S/C23H21F3N4O3S/c24-23(25,26)16-2-1-3-17(12-16)29-8-6-28(7-9-29)13-30-21(31)18(27-22(30)34)10-15-4-5-19-20(11-15)33-14-32-19/h1-5,10-12H,6-9,13-14H2,(H,27,34) |
| InChIK | OTBNGGWWXMCTCR-UHFFFAOYSA-N |
| TotalMolweight | 490.505 |
| Molweight | 490.505 |
| MonoisotopicMass | 490.128645 |
| CLogP | 3.7342 |
| CLogS | -5.313 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 342.07 |
| Relative PSA | 0.24308 |
| PolarSurfaceArea | 89.37 |
| Druglikeness | -0.96189 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazolidin-4-one | 2 - (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazolidin-4-one
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