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

C15H15N5O3S — CID 52911913

IUPAC2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCCn2c([N+](=O)[O-])cnc2C)o1
InChIInChI=1S/C15H15N5O3S/c1-10-5-3-4-6-12(10)14-17-18-15(23-14)24-8-7-19-11(2)16-9-13(19)20(21)22/h3-6,9H,7-8H2,1-2H3
InChIKeyAXHJKNVLILJAPF-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.25
Rot. Bonds6

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

2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole (PubChem CID 52911913) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
PubChem CID52911913
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCCn2c([N+](=O)[O-])cnc2C)o1
InChIInChI=1S/C15H15N5O3S/c1-10-5-3-4-6-12(10)14-17-18-15(23-14)24-8-7-19-11(2)16-9-13(19)20(21)22/h3-6,9H,7-8H2,1-2H3
InChIKeyAXHJKNVLILJAPF-UHFFFAOYSA-N
XLogP3.25
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 47057207
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 43302835
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole
CID 3317217
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3130149
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777777
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
4-bromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 79533522
4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 79133619
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole (CID 52911913) is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole is Cc1ccccc1-c1nnc(SCCn2c([N+](=O)[O-])cnc2C)o1.
What is the InChIKey of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is AXHJKNVLILJAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-10-5-3-4-6-12(10)14-17-18-15(23-14)24-8-7-19-11(2)16-9-13(19)20(21)22/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole?
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 345.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 52911913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).