2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C14H12N6O5S — CID 71584214

IUPAC2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H12N6O5S/c1-9-15-8-12(20(23)24)18(9)6-7-26-14-17-16-13(25-14)10-2-4-11(5-3-10)19(21)22/h2-5,8H,6-7H2,1H3
InChIKeyJKUFNQDAOQAESB-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.85
Rot. Bonds7

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

2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 71584214) has the molecular formula C14H12N6O5S and a molecular weight of 376.35 g/mol. Its IUPAC name is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID71584214
Molecular FormulaC14H12N6O5S
Molecular Weight376.35 g/mol
Exact Mass376.06
IUPAC Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H12N6O5S/c1-9-15-8-12(20(23)24)18(9)6-7-26-14-17-16-13(25-14)10-2-4-11(5-3-10)19(21)22/h2-5,8H,6-7H2,1H3
InChIKeyJKUFNQDAOQAESB-UHFFFAOYSA-N
XLogP2.85
TPSA143.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.85
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 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 71584214) is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is JKUFNQDAOQAESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O5S/c1-9-15-8-12(20(23)24)18(9)6-7-26-14-17-16-13(25-14)10-2-4-11(5-3-10)19(21)22/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 376.35 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 71584214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).