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

C14H16N2O4S — CID 7621995

IUPAC2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCOc1ccc(Cn2cc(CO)nc2SCC(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-20-12-4-2-10(3-5-12)6-16-7-11(8-17)15-14(16)21-9-13(18)19/h2-5,7,17H,6,8-9H2,1H3,(H,18,19)
InChIKeyISQNXSONCLTGLX-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.61
Rot. Bonds7

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

2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 7621995) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID7621995
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCOc1ccc(Cn2cc(CO)nc2SCC(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-20-12-4-2-10(3-5-12)6-16-7-11(8-17)15-14(16)21-9-13(18)19/h2-5,7,17H,6,8-9H2,1H3,(H,18,19)
InChIKeyISQNXSONCLTGLX-UHFFFAOYSA-N
XLogP1.61
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-fluorophenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 7622046
N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 7621936
[1-[(4-methoxyphenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylimidazol-4-yl]methanol
CID 7621903
(2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
CID 7622063
[2-[(3-fluorophenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 7622044
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7621960
ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 43996459
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337196
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621733
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621498
2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81345577

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 7621995) is 2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid is COc1ccc(Cn2cc(CO)nc2SCC(=O)O)cc1.
What is the InChIKey of 2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is ISQNXSONCLTGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-20-12-4-2-10(3-5-12)6-16-7-11(8-17)15-14(16)21-9-13(18)19/h2-5,7,17H,6,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.36 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 7621995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).