[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate

C13H13BrN4O3S — CID 21413286

IUPAC[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESCN1CC(OC(=O)c2cccnc2)[N+]([O-])(c2ncc(Br)s2)C1
InChIInChI=1S/C13H13BrN4O3S/c1-17-7-11(21-12(19)9-3-2-4-15-5-9)18(20,8-17)13-16-6-10(14)22-13/h2-6,11H,7-8H2,1H3
InChIKeyVYBCKABCHFQBEV-UHFFFAOYSA-N
MW385.24 g/mol
LogP2.19
Rot. Bonds3

About [3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate

[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (PubChem CID 21413286) has the molecular formula C13H13BrN4O3S and a molecular weight of 385.24 g/mol. Its IUPAC name is [3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
PubChem CID21413286
Molecular FormulaC13H13BrN4O3S
Molecular Weight385.24 g/mol
Exact Mass383.99
IUPAC Name[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESCN1CC(OC(=O)c2cccnc2)[N+]([O-])(c2ncc(Br)s2)C1
InChIInChI=1S/C13H13BrN4O3S/c1-17-7-11(21-12(19)9-3-2-4-15-5-9)18(20,8-17)13-16-6-10(14)22-13/h2-6,11H,7-8H2,1H3
InChIKeyVYBCKABCHFQBEV-UHFFFAOYSA-N
XLogP2.19
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21425741
[1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 88817294
[1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 88824865
[(3R)-1-methylpyrrolidin-3-yl] pyridine-3-carboxylate
CID 152529548
[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate
CID 21401426
[1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21414459
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] pyridine-3-carboxylate
CID 46226602
(111C)methyl pyridine-3-carboxylate
CID 11309537
1-(dimethylamino)ethanol;pyridine-3-carboxylic acid
CID 23620885
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate
CID 67947071

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The IUPAC name of [3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (CID 21413286) is [3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is CN1CC(OC(=O)c2cccnc2)[N+]([O-])(c2ncc(Br)s2)C1.
What is the InChIKey of [3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The InChIKey is VYBCKABCHFQBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3S/c1-17-7-11(21-12(19)9-3-2-4-15-5-9)18(20,8-17)13-16-6-10(14)22-13/h2-6,11H,7-8H2,1H3.
What are the key properties of [3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate has a molecular weight of 385.24 g/mol, XLogP of 2.19, 3 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)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 21413286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).