ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate

C12H13N3O3S — CID 651498

IUPACethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate
SMILESCCOC(=O)c1[nH]c(=O)[nH]c1CSc1ccccn1
InChIInChI=1S/C12H13N3O3S/c1-2-18-11(16)10-8(14-12(17)15-10)7-19-9-5-3-4-6-13-9/h3-6H,2,7H2,1H3,(H2,14,15,17)
InChIKeyAALJDLQELQAHIE-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.57
Rot. Bonds5

About ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate

ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate (PubChem CID 651498) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate
PubChem CID651498
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Nameethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate
SMILESCCOC(=O)c1[nH]c(=O)[nH]c1CSc1ccccn1
InChIInChI=1S/C12H13N3O3S/c1-2-18-11(16)10-8(14-12(17)15-10)7-19-9-5-3-4-6-13-9/h3-6H,2,7H2,1H3,(H2,14,15,17)
InChIKeyAALJDLQELQAHIE-UHFFFAOYSA-N
XLogP1.57
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate?
The IUPAC name of ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate (CID 651498) is ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate is CCOC(=O)c1[nH]c(=O)[nH]c1CSc1ccccn1.
What is the InChIKey of ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate?
The InChIKey is AALJDLQELQAHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-18-11(16)10-8(14-12(17)15-10)7-19-9-5-3-4-6-13-9/h3-6H,2,7H2,1H3,(H2,14,15,17).
What are the key properties of ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate?
ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-5-(pyridin-2-ylsulfanylmethyl)-1,3-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 651498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).