1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone

C70H52F6N6O7S3 — CID 123387626

IUPAC1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.CSc1ccc(/C=C/c2nc3ccc(-c4ccccc4C(C)=O)cc3[nH]2)cc1.O=S(=O)(c1ccc(/C=C/c2nc3ccc(-c4ccccc4O)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C24H17F3N2O3S.C24H20N2OS.C22H15F3N2O3S/c1-15(30)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)33(31,32)24(25,26)27;1-16(27)20-5-3-4-6-21(20)18-10-13-22-23(15-18)26-24(25-22)14-9-17-7-11-19(28-2)12-8-17;23-22(24,25)31(29,30)16-9-5-14(6-10-16)7-12-21-26-18-11-8-15(13-19(18)27-21)17-3-1-2-4-20(17)28/h2-14H,1H3,(H,28,29);3-15H,1-2H3,(H,25,26);1-13,28H,(H,26,27)/b13-8+;14-9+;12-7+
InChIKeyAEKMEKOQOVWALZ-WSNDFEFKSA-N
MW1299.41 g/mol
LogP17.62
Rot. Bonds14

About 1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone

1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 123387626) has the molecular formula C70H52F6N6O7S3 and a molecular weight of 1299.41 g/mol. Its IUPAC name is 1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID123387626
Molecular FormulaC70H52F6N6O7S3
Molecular Weight1299.41 g/mol
Exact Mass1298.30
IUPAC Name1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.CSc1ccc(/C=C/c2nc3ccc(-c4ccccc4C(C)=O)cc3[nH]2)cc1.O=S(=O)(c1ccc(/C=C/c2nc3ccc(-c4ccccc4O)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C24H17F3N2O3S.C24H20N2OS.C22H15F3N2O3S/c1-15(30)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)33(31,32)24(25,26)27;1-16(27)20-5-3-4-6-21(20)18-10-13-22-23(15-18)26-24(25-22)14-9-17-7-11-19(28-2)12-8-17;23-22(24,25)31(29,30)16-9-5-14(6-10-16)7-12-21-26-18-11-8-15(13-19(18)27-21)17-3-1-2-4-20(17)28/h2-14H,1H3,(H,28,29);3-15H,1-2H3,(H,25,26);1-13,28H,(H,26,27)/b13-8+;14-9+;12-7+
InChIKeyAEKMEKOQOVWALZ-WSNDFEFKSA-N
XLogP17.62
TPSA208.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.41
LogP ≤ 517.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone with MolForge

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Related Compounds

2-[2-[2-(4-methylsulfonylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-(4-methylsulfonylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 123332376
1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 123340727
2-[2-[2-(4-methylsulfonylphenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-(4-methylsulfonylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 123666184
1-[2-[2-[(E)-2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[(E)-2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 123699929
N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide
CID 157219034
1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 157396407
N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
CID 157404157
1-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]ethanone;5-methyl-2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide;5-methyl-2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 157425561
1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 157623070
N-[4-[(E)-2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethenyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide
CID 157777999
6-(2-methylsulfanylphenyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazole;2-[2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole
CID 157799162
1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 157883726

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 123387626) is 1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.CSc1ccc(/C=C/c2nc3ccc(-c4ccccc4C(C)=O)cc3[nH]2)cc1.O=S(=O)(c1ccc(/C=C/c2nc3ccc(-c4ccccc4O)cc3[nH]2)cc1)C(F)(F)F.
What is the InChIKey of 1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is AEKMEKOQOVWALZ-WSNDFEFKSA-N. The full InChI is InChI=1S/C24H17F3N2O3S.C24H20N2OS.C22H15F3N2O3S/c1-15(30)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)33(31,32)24(25,26)27;1-16(27)20-5-3-4-6-21(20)18-10-13-22-23(15-18)26-24(25-22)14-9-17-7-11-19(28-2)12-8-17;23-22(24,25)31(29,30)16-9-5-14(6-10-16)7-12-21-26-18-11-8-15(13-19(18)27-21)17-3-1-2-4-20(17)28/h2-14H,1H3,(H,28,29);3-15H,1-2H3,(H,25,26);1-13,28H,(H,26,27)/b13-8+;14-9+;12-7+.
What are the key properties of 1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 1299.41 g/mol, XLogP of 17.62, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenol;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 123387626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).