ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate

C17H20N2O5S — CID 54471233

IUPACethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(C)=O)nc1SCc1ccc(OC)cc1
InChIInChI=1S/C17H20N2O5S/c1-4-23-17(21)15-16(19-14(18-15)9-24-11(2)20)25-10-12-5-7-13(22-3)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyXINBFMXAHRDZJE-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.95
Rot. Bonds8

About ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate

ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate (PubChem CID 54471233) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
PubChem CID54471233
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Nameethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(C)=O)nc1SCc1ccc(OC)cc1
InChIInChI=1S/C17H20N2O5S/c1-4-23-17(21)15-16(19-14(18-15)9-24-11(2)20)25-10-12-5-7-13(22-3)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyXINBFMXAHRDZJE-UHFFFAOYSA-N
XLogP2.95
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate (CID 54471233) is ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c(COC(C)=O)nc1SCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The InChIKey is XINBFMXAHRDZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-4-23-17(21)15-16(19-14(18-15)9-24-11(2)20)25-10-12-5-7-13(22-3)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetyloxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 54471233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).