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

C13H14N2O3S — CID 29063574

IUPAC2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCOc1ccccc1Cn1ccnc1SCC(=O)O
InChIInChI=1S/C13H14N2O3S/c1-18-11-5-3-2-4-10(11)8-15-7-6-14-13(15)19-9-12(16)17/h2-7H,8-9H2,1H3,(H,16,17)
InChIKeyWQEPCEMTAWRZSB-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.12
Rot. Bonds6

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

2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 29063574) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID29063574
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCOc1ccccc1Cn1ccnc1SCC(=O)O
InChIInChI=1S/C13H14N2O3S/c1-18-11-5-3-2-4-10(11)8-15-7-6-14-13(15)19-9-12(16)17/h2-7H,8-9H2,1H3,(H,16,17)
InChIKeyWQEPCEMTAWRZSB-UHFFFAOYSA-N
XLogP2.12
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 26816811
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 22585512
N-(4-acetylphenyl)-2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22585532
N-(1,3-benzodioxol-5-yl)-2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22585526
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 26816808
2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074785
ethane;1-[(2-methoxyphenyl)methyl]-2-methylimidazole
CID 144668203
2-[1-[(2-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 22585488
2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 62380046
[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]methanamine;hydrochloride
CID 162423000
2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106262014
2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 29063574) is 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid is COc1ccccc1Cn1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is WQEPCEMTAWRZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-18-11-5-3-2-4-10(11)8-15-7-6-14-13(15)19-9-12(16)17/h2-7H,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 278.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 29063574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).