4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid

C23H20N2O2SSe — CID 102184589

IUPAC4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2nc3ccccc3n2CCC[Se]c2ccccc2)cc1
InChIInChI=1S/C23H20N2O2SSe/c26-22(27)17-11-13-18(14-12-17)28-23-24-20-9-4-5-10-21(20)25(23)15-6-16-29-19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2,(H,26,27)
InChIKeyXJPYEXFULCVVDU-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.72
Rot. Bonds8

About 4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid

4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid (PubChem CID 102184589) has the molecular formula C23H20N2O2SSe and a molecular weight of 467.45 g/mol. Its IUPAC name is 4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid
PubChem CID102184589
Molecular FormulaC23H20N2O2SSe
Molecular Weight467.45 g/mol
Exact Mass468.04
IUPAC Name4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2nc3ccccc3n2CCC[Se]c2ccccc2)cc1
InChIInChI=1S/C23H20N2O2SSe/c26-22(27)17-11-13-18(14-12-17)28-23-24-20-9-4-5-10-21(20)25(23)15-6-16-29-19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2,(H,26,27)
InChIKeyXJPYEXFULCVVDU-UHFFFAOYSA-N
XLogP4.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid
CID 102184594
1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole
CID 10548368
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate
CID 102184595
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide
CID 163332838
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid
CID 4280142
5-[2-(trifluoromethyl)benzimidazol-1-yl]pentan-1-ol
CID 111469972
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353
2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate
CID 29066144

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid?
The IUPAC name of 4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid (CID 102184589) is 4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid is O=C(O)c1ccc(Sc2nc3ccccc3n2CCC[Se]c2ccccc2)cc1.
What is the InChIKey of 4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid?
The InChIKey is XJPYEXFULCVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2SSe/c26-22(27)17-11-13-18(14-12-17)28-23-24-20-9-4-5-10-21(20)25(23)15-6-16-29-19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2,(H,26,27).
What are the key properties of 4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid?
4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid has a molecular weight of 467.45 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 102184589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).