[2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate

C21H20N2O5S — CID 27923163

IUPAC[2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate
SMILESCc1ccc(C)c(-n2ccnc2SCC(=O)OCC(=O)c2ccc(O)cc2O)c1
InChIInChI=1S/C21H20N2O5S/c1-13-3-4-14(2)17(9-13)23-8-7-22-21(23)29-12-20(27)28-11-19(26)16-6-5-15(24)10-18(16)25/h3-10,24-25H,11-12H2,1-2H3
InChIKeyRYZVFEITMSCGNF-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.42
Rot. Bonds7

About [2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate

[2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate (PubChem CID 27923163) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate
PubChem CID27923163
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate
SMILESCc1ccc(C)c(-n2ccnc2SCC(=O)OCC(=O)c2ccc(O)cc2O)c1
InChIInChI=1S/C21H20N2O5S/c1-13-3-4-14(2)17(9-13)23-8-7-22-21(23)29-12-20(27)28-11-19(26)16-6-5-15(24)10-18(16)25/h3-10,24-25H,11-12H2,1-2H3
InChIKeyRYZVFEITMSCGNF-UHFFFAOYSA-N
XLogP3.42
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzamide
CID 78797290
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519002
1-(2,4-dihydroxyphenyl)-2-(2,5-dimethylphenoxy)ethanone
CID 16641365
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
CID 112800561
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7870886
3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2,2-dimethylpropanamide
CID 60557721
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 43027460
benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate
CID 97259855
N-(3-acetamidophenyl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7150913
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N'-(4-methoxypyrimidin-2-yl)acetohydrazide
CID 55619783
N-[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide
CID 30366047

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate?
The IUPAC name of [2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate (CID 27923163) is [2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for [2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate?
The canonical SMILES for [2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate is Cc1ccc(C)c(-n2ccnc2SCC(=O)OCC(=O)c2ccc(O)cc2O)c1.
What is the InChIKey of [2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate?
The InChIKey is RYZVFEITMSCGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-13-3-4-14(2)17(9-13)23-8-7-22-21(23)29-12-20(27)28-11-19(26)16-6-5-15(24)10-18(16)25/h3-10,24-25H,11-12H2,1-2H3.
What are the key properties of [2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate?
[2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate has a molecular weight of 412.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 27923163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).