(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C13H12FN3O3S — CID 18085557

IUPAC(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(N)=O)n1-c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3S/c1-21-13-16-6-10(12(19)20-7-11(15)18)17(13)9-4-2-8(14)3-5-9/h2-6H,7H2,1H3,(H2,15,18)
InChIKeyBJEUYDSSOREHQC-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.38
Rot. Bonds5

About (2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 18085557) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID18085557
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(N)=O)n1-c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3S/c1-21-13-16-6-10(12(19)20-7-11(15)18)17(13)9-4-2-8(14)3-5-9/h2-6H,7H2,1H3,(H2,15,18)
InChIKeyBJEUYDSSOREHQC-UHFFFAOYSA-N
XLogP1.38
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085299
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 55310184
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42984762
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42986162
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16577905
(4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16548538
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16580243
2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29486807
N-ethyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78796401
N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 47110159

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 18085557) is (2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC(N)=O)n1-c1ccc(F)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is BJEUYDSSOREHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-21-13-16-6-10(12(19)20-7-11(15)18)17(13)9-4-2-8(14)3-5-9/h2-6H,7H2,1H3,(H2,15,18).
What are the key properties of (2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 18085557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).