ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate

C10H7BrN4O5S — CID 116700372

IUPACethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ncc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C10H7BrN4O5S/c1-2-19-9(16)7-13-14-10(20-7)21-8-6(11)3-5(4-12-8)15(17)18/h3-4H,2H2,1H3
InChIKeyQAWMRRYXDUSKNA-UHFFFAOYSA-N
MW375.16 g/mol
LogP2.46
Rot. Bonds5

About ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700372) has the molecular formula C10H7BrN4O5S and a molecular weight of 375.16 g/mol. Its IUPAC name is ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700372
Molecular FormulaC10H7BrN4O5S
Molecular Weight375.16 g/mol
Exact Mass373.93
IUPAC Nameethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ncc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C10H7BrN4O5S/c1-2-19-9(16)7-13-14-10(20-7)21-8-6(11)3-5(4-12-8)15(17)18/h3-4H,2H2,1H3
InChIKeyQAWMRRYXDUSKNA-UHFFFAOYSA-N
XLogP2.46
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 52.46
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-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700422
ethyl 5-(5-bromo-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700471
ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700278
ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700399
ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700522
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802
ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700401
[5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 133385433
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700515
ethyl 5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700340
ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700410

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 116700372) is ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Sc2ncc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is QAWMRRYXDUSKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O5S/c1-2-19-9(16)7-13-14-10(20-7)21-8-6(11)3-5(4-12-8)15(17)18/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 375.16 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).