[1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate

C15H19N5O3S — CID 21425734

IUPAC[1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESCCc1nnc([N+]2([O-])CN(CC)CC2OC(=O)c2cccnc2)s1
InChIInChI=1S/C15H19N5O3S/c1-3-12-17-18-15(24-12)20(22)10-19(4-2)9-13(20)23-14(21)11-6-5-7-16-8-11/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyARZPCXLXZLFEAD-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.78
Rot. Bonds5

About [1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate

[1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (PubChem CID 21425734) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is [1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
PubChem CID21425734
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name[1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESCCc1nnc([N+]2([O-])CN(CC)CC2OC(=O)c2cccnc2)s1
InChIInChI=1S/C15H19N5O3S/c1-3-12-17-18-15(24-12)20(22)10-19(4-2)9-13(20)23-14(21)11-6-5-7-16-8-11/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyARZPCXLXZLFEAD-UHFFFAOYSA-N
XLogP1.78
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The IUPAC name of [1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (CID 21425734) is [1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is CCc1nnc([N+]2([O-])CN(CC)CC2OC(=O)c2cccnc2)s1.
What is the InChIKey of [1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The InChIKey is ARZPCXLXZLFEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-3-12-17-18-15(24-12)20(22)10-19(4-2)9-13(20)23-14(21)11-6-5-7-16-8-11/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of [1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
[1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate has a molecular weight of 349.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 21425734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).