2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C25H24N2O2S — CID 15069266

IUPAC2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCSCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H24N2O2S/c1-2-15-30-17-24-26-22-9-5-6-10-23(22)27(24)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)25(28)29/h3-14H,2,15-17H2,1H3,(H,28,29)
InChIKeyXWEWIFSCTALIPX-UHFFFAOYSA-N
MW416.55 g/mol
LogP6.09
Rot. Bonds8

About 2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 15069266) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID15069266
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCSCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H24N2O2S/c1-2-15-30-17-24-26-22-9-5-6-10-23(22)27(24)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)25(28)29/h3-14H,2,15-17H2,1H3,(H,28,29)
InChIKeyXWEWIFSCTALIPX-UHFFFAOYSA-N
XLogP6.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756197
2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069285
2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 10051708
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 54390994
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19102840
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102898
2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102920
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 15069266) is 2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCSCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is XWEWIFSCTALIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-2-15-30-17-24-26-22-9-5-6-10-23(22)27(24)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)25(28)29/h3-14H,2,15-17H2,1H3,(H,28,29).
What are the key properties of 2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 416.55 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 15069266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).