ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

C10H9N3O6S — CID 116700278

IUPACethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2ccc([N+](=O)[O-])o2)o1
InChIInChI=1S/C10H9N3O6S/c1-2-17-9(14)8-11-12-10(19-8)20-5-6-3-4-7(18-6)13(15)16/h3-4H,2,5H2,1H3
InChIKeyYSLFYLPYRSGHDL-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.04
Rot. Bonds6

About ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700278) has the molecular formula C10H9N3O6S and a molecular weight of 299.26 g/mol. Its IUPAC name is ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700278
Molecular FormulaC10H9N3O6S
Molecular Weight299.26 g/mol
Exact Mass299.02
IUPAC Nameethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2ccc([N+](=O)[O-])o2)o1
InChIInChI=1S/C10H9N3O6S/c1-2-17-9(14)8-11-12-10(19-8)20-5-6-3-4-7(18-6)13(15)16/h3-4H,2,5H2,1H3
InChIKeyYSLFYLPYRSGHDL-UHFFFAOYSA-N
XLogP2.04
TPSA121.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700372
ethyl 5-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700422
ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699772
ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700399
ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107878556
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
ethyl 5-(5-bromo-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700471
ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107114005
ethyl 5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700340
ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
CID 60811614

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 116700278) is ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCc2ccc([N+](=O)[O-])o2)o1.
What is the InChIKey of ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is YSLFYLPYRSGHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O6S/c1-2-17-9(14)8-11-12-10(19-8)20-5-6-3-4-7(18-6)13(15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 299.26 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).