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

C23H19FN2O2S — CID 165004365

IUPAC2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone
SMILESCOc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)Cc3cccc(F)c3)ccc21
InChIInChI=1S/C23H19FN2O2S/c1-28-22-8-3-2-6-17(22)14-26-20-10-9-16(13-19(20)25-23(26)29)21(27)12-15-5-4-7-18(24)11-15/h2-11,13H,12,14H2,1H3,(H,25,29)
InChIKeyVCBZCCZHXPIAOC-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.32
Rot. Bonds6

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

2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone (PubChem CID 165004365) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone
PubChem CID165004365
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC Name2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone
SMILESCOc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)Cc3cccc(F)c3)ccc21
InChIInChI=1S/C23H19FN2O2S/c1-28-22-8-3-2-6-17(22)14-26-20-10-9-16(13-19(20)25-23(26)29)21(27)12-15-5-4-7-18(24)11-15/h2-11,13H,12,14H2,1H3,(H,25,29)
InChIKeyVCBZCCZHXPIAOC-UHFFFAOYSA-N
XLogP5.32
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone (CID 165004365) is 2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone is COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)Cc3cccc(F)c3)ccc21.
What is the InChIKey of 2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone?
The InChIKey is VCBZCCZHXPIAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2S/c1-28-22-8-3-2-6-17(22)14-26-20-10-9-16(13-19(20)25-23(26)29)21(27)12-15-5-4-7-18(24)11-15/h2-11,13H,12,14H2,1H3,(H,25,29).
What are the key properties of 2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone?
2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone has a molecular weight of 406.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazol-5-yl]ethanone is sourced from PubChem (CID 165004365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).