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

C14H16N2O3S — CID 81337196

IUPAC2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCOc1ccc(Cn2c(C)cnc2SCC(=O)O)cc1
InChIInChI=1S/C14H16N2O3S/c1-10-7-15-14(20-9-13(17)18)16(10)8-11-3-5-12(19-2)6-4-11/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyKTUXBUQOYCMFQO-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.43
Rot. Bonds6

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

2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337196) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337196
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCOc1ccc(Cn2c(C)cnc2SCC(=O)O)cc1
InChIInChI=1S/C14H16N2O3S/c1-10-7-15-14(20-9-13(17)18)16(10)8-11-3-5-12(19-2)6-4-11/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyKTUXBUQOYCMFQO-UHFFFAOYSA-N
XLogP2.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81345577
2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337181
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[1-[(2-chloro-6-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 103293179
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 7621995
2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81336812
2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 82873043
2-[1-[2-(2-methoxyethoxy)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336818
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702
2-[1-(3-methoxyphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336440

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81337196) is 2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid is COc1ccc(Cn2c(C)cnc2SCC(=O)O)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is KTUXBUQOYCMFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10-7-15-14(20-9-13(17)18)16(10)8-11-3-5-12(19-2)6-4-11/h3-7H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 292.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).