2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid

C15H18N2O3S — CID 81345577

IUPAC2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-12-8-16-15(21-10-14(18)19)17(12)9-11-4-6-13(20-2)7-5-11/h4-8H,3,9-10H2,1-2H3,(H,18,19)
InChIKeyXOJUYNAZXOGOAG-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.68
Rot. Bonds7

About 2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81345577) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81345577
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-12-8-16-15(21-10-14(18)19)17(12)9-11-4-6-13(20-2)7-5-11/h4-8H,3,9-10H2,1-2H3,(H,18,19)
InChIKeyXOJUYNAZXOGOAG-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337196
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
N,N-diethyl-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576409
2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 22576392
2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337418
N-(4-ethoxyphenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576394
2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337581
[2-[(4-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 22576438
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 7621995
2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 106376072
2-[1-[(2,4-difluorophenyl)methyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344371

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 81345577) is 2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1Cc1ccc(OC)cc1.
What is the InChIKey of 2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is XOJUYNAZXOGOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-12-8-16-15(21-10-14(18)19)17(12)9-11-4-6-13(20-2)7-5-11/h4-8H,3,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81345577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).