2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid

C14H15ClN2O3S — CID 103293179

IUPAC2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCOc1cccc(Cl)c1Cn1c(C)cnc1SCC(=O)O
InChIInChI=1S/C14H15ClN2O3S/c1-9-6-16-14(21-8-13(18)19)17(9)7-10-11(15)4-3-5-12(10)20-2/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyWYLWOULCLJWKGW-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.08
Rot. Bonds6

About 2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 103293179) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID103293179
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCOc1cccc(Cl)c1Cn1c(C)cnc1SCC(=O)O
InChIInChI=1S/C14H15ClN2O3S/c1-9-6-16-14(21-8-13(18)19)17(9)7-10-11(15)4-3-5-12(10)20-2/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyWYLWOULCLJWKGW-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337196
2-[1-[(2-chloro-6-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetic acid
CID 103293100
2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337181
2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337467
2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 103480959
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 82873043
2-[1-(3-methoxyphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336440
2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81343707
2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336575
2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337247

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid (CID 103293179) is 2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid is COc1cccc(Cl)c1Cn1c(C)cnc1SCC(=O)O.
What is the InChIKey of 2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is WYLWOULCLJWKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-9-6-16-14(21-8-13(18)19)17(9)7-10-11(15)4-3-5-12(10)20-2/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 326.81 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 103293179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).