[3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate

C17H17BrN4O3S — CID 21413285

IUPAC[3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESC#CCCCN1CC(OC(=O)c2cccnc2)[N+]([O-])(c2ncc(Br)s2)C1
InChIInChI=1S/C17H17BrN4O3S/c1-2-3-4-8-21-11-15(25-16(23)13-6-5-7-19-9-13)22(24,12-21)17-20-10-14(18)26-17/h1,5-7,9-10,15H,3-4,8,11-12H2
InChIKeyZPKOPIIJKWIDAO-UHFFFAOYSA-N
MW437.32 g/mol
LogP2.98
Rot. Bonds6

About [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate

[3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (PubChem CID 21413285) has the molecular formula C17H17BrN4O3S and a molecular weight of 437.32 g/mol. Its IUPAC name is [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
PubChem CID21413285
Molecular FormulaC17H17BrN4O3S
Molecular Weight437.32 g/mol
Exact Mass436.02
IUPAC Name[3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESC#CCCCN1CC(OC(=O)c2cccnc2)[N+]([O-])(c2ncc(Br)s2)C1
InChIInChI=1S/C17H17BrN4O3S/c1-2-3-4-8-21-11-15(25-16(23)13-6-5-7-19-9-13)22(24,12-21)17-20-10-14(18)26-17/h1,5-7,9-10,15H,3-4,8,11-12H2
InChIKeyZPKOPIIJKWIDAO-UHFFFAOYSA-N
XLogP2.98
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The IUPAC name of [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (CID 21413285) is [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is C#CCCCN1CC(OC(=O)c2cccnc2)[N+]([O-])(c2ncc(Br)s2)C1.
What is the InChIKey of [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The InChIKey is ZPKOPIIJKWIDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3S/c1-2-3-4-8-21-11-15(25-16(23)13-6-5-7-19-9-13)22(24,12-21)17-20-10-14(18)26-17/h1,5-7,9-10,15H,3-4,8,11-12H2.
What are the key properties of [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
[3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate has a molecular weight of 437.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 21413285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).