2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

C19H17FN2O3S — CID 29486807

IUPAC2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCCOc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C19H17FN2O3S/c1-26-19-21-13-16(22(19)14-7-3-2-4-8-14)18(23)25-12-11-24-17-10-6-5-9-15(17)20/h2-10,13H,11-12H2,1H3
InChIKeyUWYZDBFUPQWYNC-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.97
Rot. Bonds7

About 2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 29486807) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID29486807
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCCOc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C19H17FN2O3S/c1-26-19-21-13-16(22(19)14-7-3-2-4-8-14)18(23)25-12-11-24-17-10-6-5-9-15(17)20/h2-10,13H,11-12H2,1H3
InChIKeyUWYZDBFUPQWYNC-UHFFFAOYSA-N
XLogP3.97
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 47110159
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085557
2-(2-fluorophenoxy)ethyl 1-methylpyrrole-2-carboxylate
CID 84602073
2-(2-fluorophenoxy)ethyl 4-methylbenzoate
CID 2363713
(3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29486941
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026675
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42986162
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 30025242
[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085299
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55973799
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29487042

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 29486807) is 2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is CSc1ncc(C(=O)OCCOc2ccccc2F)n1-c1ccccc1.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is UWYZDBFUPQWYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-26-19-21-13-16(22(19)14-7-3-2-4-8-14)18(23)25-12-11-24-17-10-6-5-9-15(17)20/h2-10,13H,11-12H2,1H3.
What are the key properties of 2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 29486807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).