2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C21H18FN3OS — CID 2374117

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H18FN3OS/c1-13-11-17(14(2)25(13)16-9-7-15(22)8-10-16)20(26)12-27-21-23-18-5-3-4-6-19(18)24-21/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyHZANXBAYXVLWMS-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.08
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2374117) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2374117
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H18FN3OS/c1-13-11-17(14(2)25(13)16-9-7-15(22)8-10-16)20(26)12-27-21-23-18-5-3-4-6-19(18)24-21/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyHZANXBAYXVLWMS-UHFFFAOYSA-N
XLogP5.08
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2374117) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is HZANXBAYXVLWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-13-11-17(14(2)25(13)16-9-7-15(22)8-10-16)20(26)12-27-21-23-18-5-3-4-6-19(18)24-21/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 379.46 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2374117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).