5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one

C22H17FN4OS — CID 23581649

IUPAC5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3nc(-c4cccs4)[nH]c3-c3ccccc3F)ccc21
InChIInChI=1S/C22H17FN4OS/c1-26-16-10-9-13(12-17(16)27(2)22(26)28)19-20(14-6-3-4-7-15(14)23)25-21(24-19)18-8-5-11-29-18/h3-12H,1-2H3,(H,24,25)
InChIKeyBQHBAMNCUUZGRD-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.80
Rot. Bonds3

About 5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one

5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 23581649) has the molecular formula C22H17FN4OS and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one
PubChem CID23581649
Molecular FormulaC22H17FN4OS
Molecular Weight404.47 g/mol
Exact Mass404.11
IUPAC Name5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3nc(-c4cccs4)[nH]c3-c3ccccc3F)ccc21
InChIInChI=1S/C22H17FN4OS/c1-26-16-10-9-13(12-17(16)27(2)22(26)28)19-20(14-6-3-4-7-15(14)23)25-21(24-19)18-8-5-11-29-18/h3-12H,1-2H3,(H,24,25)
InChIKeyBQHBAMNCUUZGRD-UHFFFAOYSA-N
XLogP4.80
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one (CID 23581649) is 5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3nc(-c4cccs4)[nH]c3-c3ccccc3F)ccc21.
What is the InChIKey of 5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is BQHBAMNCUUZGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4OS/c1-26-16-10-9-13(12-17(16)27(2)22(26)28)19-20(14-6-3-4-7-15(14)23)25-21(24-19)18-8-5-11-29-18/h3-12H,1-2H3,(H,24,25).
What are the key properties of 5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 404.47 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 23581649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).