4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid

C17H16N2O2S — CID 102184594

IUPAC4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid
SMILESCCCn1c(Sc2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C17H16N2O2S/c1-2-11-19-15-6-4-3-5-14(15)18-17(19)22-13-9-7-12(8-10-13)16(20)21/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyLCFUBFSDCVXOLC-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.30
Rot. Bonds5

About 4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid

4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid (PubChem CID 102184594) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid
PubChem CID102184594
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid
SMILESCCCn1c(Sc2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C17H16N2O2S/c1-2-11-19-15-6-4-3-5-14(15)18-17(19)22-13-9-7-12(8-10-13)16(20)21/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyLCFUBFSDCVXOLC-UHFFFAOYSA-N
XLogP4.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid
CID 102184589
1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole
CID 10548368
(2S)-2-(1-propylbenzimidazol-2-yl)sulfanylpropanamide
CID 40730768
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
2,2-dimethyl-3-(1-propylbenzimidazol-2-yl)propanoic acid
CID 79753577
methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate
CID 102184595
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide
CID 163332838
[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133772
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898

Frequently Asked Questions

What is the IUPAC name of 4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid?
The IUPAC name of 4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid (CID 102184594) is 4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid is CCCn1c(Sc2ccc(C(=O)O)cc2)nc2ccccc21.
What is the InChIKey of 4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid?
The InChIKey is LCFUBFSDCVXOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-11-19-15-6-4-3-5-14(15)18-17(19)22-13-9-7-12(8-10-13)16(20)21/h3-10H,2,11H2,1H3,(H,20,21).
What are the key properties of 4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid?
4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid has a molecular weight of 312.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 102184594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).