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

C22H17FN4OS — CID 23581659

IUPAC5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3cccc(F)c3)ccc21
InChIInChI=1S/C22H17FN4OS/c1-26-16-9-8-14(12-17(16)27(2)22(26)28)20-19(13-5-3-6-15(23)11-13)24-21(25-20)18-7-4-10-29-18/h3-12H,1-2H3,(H,24,25)
InChIKeyNJSGNDVHWHLURE-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.80
Rot. Bonds3

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

5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 23581659) has the molecular formula C22H17FN4OS and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one
PubChem CID23581659
Molecular FormulaC22H17FN4OS
Molecular Weight404.47 g/mol
Exact Mass404.11
IUPAC Name5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3cccc(F)c3)ccc21
InChIInChI=1S/C22H17FN4OS/c1-26-16-9-8-14(12-17(16)27(2)22(26)28)20-19(13-5-3-6-15(23)11-13)24-21(25-20)18-7-4-10-29-18/h3-12H,1-2H3,(H,24,25)
InChIKeyNJSGNDVHWHLURE-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-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one (CID 23581659) is 5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3cccc(F)c3)ccc21.
What is the InChIKey of 5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is NJSGNDVHWHLURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4OS/c1-26-16-9-8-14(12-17(16)27(2)22(26)28)20-19(13-5-3-6-15(23)11-13)24-21(25-20)18-7-4-10-29-18/h3-12H,1-2H3,(H,24,25).
What are the key properties of 5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one?
5-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-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-[4-(3-fluorophenyl)-2-thiophen-2-yl-1H-imidazol-5-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 23581659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).