4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid

C15H18N2O3S — CID 11808941

IUPAC4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid
SMILESCCCSc1ncc(CO)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18N2O3S/c1-2-7-21-15-16-8-13(10-18)17(15)9-11-3-5-12(6-4-11)14(19)20/h3-6,8,18H,2,7,9-10H2,1H3,(H,19,20)
InChIKeyNEQJJPGFJGEJNG-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.62
Rot. Bonds7

About 4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid

4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid (PubChem CID 11808941) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid
PubChem CID11808941
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid
SMILESCCCSc1ncc(CO)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18N2O3S/c1-2-7-21-15-16-8-13(10-18)17(15)9-11-3-5-12(6-4-11)14(19)20/h3-6,8,18H,2,7,9-10H2,1H3,(H,19,20)
InChIKeyNEQJJPGFJGEJNG-UHFFFAOYSA-N
XLogP2.62
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine
CID 158935593
[3-benzyl-2-(2-phenylethylsulfanyl)imidazol-4-yl]methanol
CID 22576278
ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate
CID 10695840
[2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol
CID 18589599
ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18589604
ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 22576254
N,N-diethyl-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576409
2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
sodium 2-[4-[[2-ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-phenylacetate
CID 23699350
2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 22576392
2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81345577

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid (CID 11808941) is 4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid is CCCSc1ncc(CO)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid?
The InChIKey is NEQJJPGFJGEJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-7-21-15-16-8-13(10-18)17(15)9-11-3-5-12(6-4-11)14(19)20/h3-6,8,18H,2,7,9-10H2,1H3,(H,19,20).
What are the key properties of 4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid?
4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 11808941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).