3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole

C14H13N5O6S — CID 44561902

IUPAC3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole
SMILESCc1ncc([N+](=O)[O-])n1CCOc1nonc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13N5O6S/c1-10-15-9-12(19(20)21)18(10)7-8-24-13-14(17-25-16-13)26(22,23)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyZUTZBVMMFDMKKL-UHFFFAOYSA-N
MW379.35 g/mol
LogP1.39
Rot. Bonds7

About 3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole

3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole (PubChem CID 44561902) has the molecular formula C14H13N5O6S and a molecular weight of 379.35 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole
PubChem CID44561902
Molecular FormulaC14H13N5O6S
Molecular Weight379.35 g/mol
Exact Mass379.06
IUPAC Name3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole
SMILESCc1ncc([N+](=O)[O-])n1CCOc1nonc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13N5O6S/c1-10-15-9-12(19(20)21)18(10)7-8-24-13-14(17-25-16-13)26(22,23)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyZUTZBVMMFDMKKL-UHFFFAOYSA-N
XLogP1.39
TPSA143.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole?
The IUPAC name of 3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole (CID 44561902) is 3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole.
What is the SMILES notation for 3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole?
The canonical SMILES for 3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole is Cc1ncc([N+](=O)[O-])n1CCOc1nonc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole?
The InChIKey is ZUTZBVMMFDMKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O6S/c1-10-15-9-12(19(20)21)18(10)7-8-24-13-14(17-25-16-13)26(22,23)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole?
3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole has a molecular weight of 379.35 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole is sourced from PubChem (CID 44561902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).