2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone

C23H19FN2OS — CID 164981448

IUPAC2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone
SMILESCc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)Cc3cccc(F)c3)ccc21
InChIInChI=1S/C23H19FN2OS/c1-15-5-2-3-7-18(15)14-26-21-10-9-17(13-20(21)25-23(26)28)22(27)12-16-6-4-8-19(24)11-16/h2-11,13H,12,14H2,1H3,(H,25,28)
InChIKeyFNVOYRXTYRGXAV-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.62
Rot. Bonds5

About 2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone

2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone (PubChem CID 164981448) has the molecular formula C23H19FN2OS and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone
PubChem CID164981448
Molecular FormulaC23H19FN2OS
Molecular Weight390.48 g/mol
Exact Mass390.12
IUPAC Name2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone
SMILESCc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)Cc3cccc(F)c3)ccc21
InChIInChI=1S/C23H19FN2OS/c1-15-5-2-3-7-18(15)14-26-21-10-9-17(13-20(21)25-23(26)28)22(27)12-16-6-4-8-19(24)11-16/h2-11,13H,12,14H2,1H3,(H,25,28)
InChIKeyFNVOYRXTYRGXAV-UHFFFAOYSA-N
XLogP5.62
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone (CID 164981448) is 2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone is Cc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)Cc3cccc(F)c3)ccc21.
What is the InChIKey of 2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone?
The InChIKey is FNVOYRXTYRGXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2OS/c1-15-5-2-3-7-18(15)14-26-21-10-9-17(13-20(21)25-23(26)28)22(27)12-16-6-4-8-19(24)11-16/h2-11,13H,12,14H2,1H3,(H,25,28).
What are the key properties of 2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone?
2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone has a molecular weight of 390.48 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[1-[(2-methylphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone is sourced from PubChem (CID 164981448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).