2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid

C14H15ClN2O3S — CID 81344423

IUPAC2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1-c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H15ClN2O3S/c1-3-9-7-16-14(21-8-13(18)19)17(9)10-4-5-12(20-2)11(15)6-10/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeyCOTOECOHAZTTHS-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.27
Rot. Bonds6

About 2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid

2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81344423) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
PubChem CID81344423
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1-c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H15ClN2O3S/c1-3-9-7-16-14(21-8-13(18)19)17(9)10-4-5-12(20-2)11(15)6-10/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeyCOTOECOHAZTTHS-UHFFFAOYSA-N
XLogP3.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((1-(4-methoxyphenyl)-1H-imidazol-2-yl)sulfanyl)acetic acid
CID 4961828
2-{[1-(3-Chloro-4-methoxyphenyl)-4-phenyl-1H-imidazol-2-YL]sulfanyl}-N-phenylacetamide
CID 4126696
2-((2-((3-chloro-4-methoxyphenyl)amino)-2-oxoethyl)thio)-1H-imidazole-4-carboxylic acid
CID 163392509
N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 4087783
1-(3-Chloro-4-methoxyphenyl)-2-methylsulfanyl-4-phenylimidazole
CID 3479862
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N,N-dimethylacetamide
CID 41704502
[1-[3-Chloro-4-(trifluoromethoxy)phenyl]-2-fluoroimidazol-4-yl]methanol
CID 23001322
[1-[3-Chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]methanol
CID 23445138
1-[3-Chloro-4-(trifluoromethoxy)phenyl]imidazole
CID 90910131
N-(3-chlorophenyl)-2-[1-(4-ethoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 5166024
2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide
CID 11168448
N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline
CID 11466379

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid (CID 81344423) is 2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1-c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is COTOECOHAZTTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-3-9-7-16-14(21-8-13(18)19)17(9)10-4-5-12(20-2)11(15)6-10/h4-7H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 326.81 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81344423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).