3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid

C17H11ClN4O3S — CID 69112497

IUPAC3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccn2)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H11ClN4O3S/c18-15-5-4-14(26-15)13-7-10(21-25-13)9-22-12(17(23)24)8-20-16(22)11-3-1-2-6-19-11/h1-8H,9H2,(H,23,24)
InChIKeyXGFZOQWHELPOEC-UHFFFAOYSA-N
MW386.82 g/mol
LogP4.06
Rot. Bonds5

About 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid

3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid (PubChem CID 69112497) has the molecular formula C17H11ClN4O3S and a molecular weight of 386.82 g/mol. Its IUPAC name is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid
PubChem CID69112497
Molecular FormulaC17H11ClN4O3S
Molecular Weight386.82 g/mol
Exact Mass386.02
IUPAC Name3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccn2)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H11ClN4O3S/c18-15-5-4-14(26-15)13-7-10(21-25-13)9-22-12(17(23)24)8-20-16(22)11-3-1-2-6-19-11/h1-8H,9H2,(H,23,24)
InChIKeyXGFZOQWHELPOEC-UHFFFAOYSA-N
XLogP4.06
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid (CID 69112497) is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid is O=C(O)c1cnc(-c2ccccn2)n1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid?
The InChIKey is XGFZOQWHELPOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O3S/c18-15-5-4-14(26-15)13-7-10(21-25-13)9-22-12(17(23)24)8-20-16(22)11-3-1-2-6-19-11/h1-8H,9H2,(H,23,24).
What are the key properties of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid?
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid has a molecular weight of 386.82 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 69112497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).