3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid

C24H26N2O4S — CID 67753581

IUPAC3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
SMILESCCCCc1ncc(CCSc2cccc(C(=O)O)c2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N2O4S/c1-2-3-7-22-25-15-20(12-13-31-21-6-4-5-19(14-21)24(29)30)26(22)16-17-8-10-18(11-9-17)23(27)28/h4-6,8-11,14-15H,2-3,7,12-13,16H2,1H3,(H,27,28)(H,29,30)
InChIKeyKZOATQVGVOPVGY-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.01
Rot. Bonds11

About 3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid

3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid (PubChem CID 67753581) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
PubChem CID67753581
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
SMILESCCCCc1ncc(CCSc2cccc(C(=O)O)c2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N2O4S/c1-2-3-7-22-25-15-20(12-13-31-21-6-4-5-19(14-21)24(29)30)26(22)16-17-8-10-18(11-9-17)23(27)28/h4-6,8-11,14-15H,2-3,7,12-13,16H2,1H3,(H,27,28)(H,29,30)
InChIKeyKZOATQVGVOPVGY-UHFFFAOYSA-N
XLogP5.01
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
4-[[2-butyl-5-(1-carboxyethenyl)imidazol-1-yl]methyl]benzoic acid
CID 22464021
4-[[2-butyl-5-[2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid
CID 67795503
tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
CID 10569476
tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate
CID 10642438
2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
CID 22400417
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]benzoic acid
CID 82070616
N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide
CID 68720192
4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid
CID 11808941
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid?
The IUPAC name of 3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid (CID 67753581) is 3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid?
The canonical SMILES for 3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid is CCCCc1ncc(CCSc2cccc(C(=O)O)c2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid?
The InChIKey is KZOATQVGVOPVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-2-3-7-22-25-15-20(12-13-31-21-6-4-5-19(14-21)24(29)30)26(22)16-17-8-10-18(11-9-17)23(27)28/h4-6,8-11,14-15H,2-3,7,12-13,16H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid?
3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid has a molecular weight of 438.55 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid is sourced from PubChem (CID 67753581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).