1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone

C24H17F3N2OS — CID 24759370

IUPAC1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H17F3N2OS/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)31-24(25,26)27/h2-14H,1H3,(H,28,29)/b13-8+
InChIKeyGJOHTWXMHDYHNF-MDWZMJQESA-N
MW438.47 g/mol
LogP7.21
Rot. Bonds5

About 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone

1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 24759370) has the molecular formula C24H17F3N2OS and a molecular weight of 438.47 g/mol. Its IUPAC name is 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID24759370
Molecular FormulaC24H17F3N2OS
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H17F3N2OS/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)31-24(25,26)27/h2-14H,1H3,(H,28,29)/b13-8+
InChIKeyGJOHTWXMHDYHNF-MDWZMJQESA-N
XLogP7.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 24759370) is 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is GJOHTWXMHDYHNF-MDWZMJQESA-N. The full InChI is InChI=1S/C24H17F3N2OS/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)31-24(25,26)27/h2-14H,1H3,(H,28,29)/b13-8+.
What are the key properties of 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 438.47 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 24759370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).