2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid

C13H14N2O4S — CID 29063465

IUPAC2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCOc1cc(OC)cc(-n2ccnc2SCC(=O)O)c1
InChIInChI=1S/C13H14N2O4S/c1-18-10-5-9(6-11(7-10)19-2)15-4-3-14-13(15)20-8-12(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyIUJNNQHKFPGFLG-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.07
Rot. Bonds6

About 2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 29063465) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID29063465
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCOc1cc(OC)cc(-n2ccnc2SCC(=O)O)c1
InChIInChI=1S/C13H14N2O4S/c1-18-10-5-9(6-11(7-10)19-2)15-4-3-14-13(15)20-8-12(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyIUJNNQHKFPGFLG-UHFFFAOYSA-N
XLogP2.07
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 107575719
2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063549
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063705
2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107791452
2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107367987
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 4961838
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 33299887
2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063379
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-phenylmethoxyacetamide
CID 18164735
5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one
CID 134005509
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 18161587

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid (CID 29063465) is 2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid is COc1cc(OC)cc(-n2ccnc2SCC(=O)O)c1.
What is the InChIKey of 2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is IUJNNQHKFPGFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-18-10-5-9(6-11(7-10)19-2)15-4-3-14-13(15)20-8-12(16)17/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 294.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 29063465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).