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

C14H14BrClN4O3S — CID 21413289

IUPAC[3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate
SMILESCc1cccnc1C(=O)OC1CN(CCl)C[N+]1([O-])c1ncc(Br)s1
InChIInChI=1S/C14H14BrClN4O3S/c1-9-3-2-4-17-12(9)13(21)23-11-6-19(7-16)8-20(11,22)14-18-5-10(15)24-14/h2-5,11H,6-8H2,1H3
InChIKeyGTJYCIYGNXPXJO-UHFFFAOYSA-N
MW433.72 g/mol
LogP3.07
Rot. Bonds4

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

[3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate (PubChem CID 21413289) has the molecular formula C14H14BrClN4O3S and a molecular weight of 433.72 g/mol. Its IUPAC name is [3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate
PubChem CID21413289
Molecular FormulaC14H14BrClN4O3S
Molecular Weight433.72 g/mol
Exact Mass431.97
IUPAC Name[3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate
SMILESCc1cccnc1C(=O)OC1CN(CCl)C[N+]1([O-])c1ncc(Br)s1
InChIInChI=1S/C14H14BrClN4O3S/c1-9-3-2-4-17-12(9)13(21)23-11-6-19(7-16)8-20(11,22)14-18-5-10(15)24-14/h2-5,11H,6-8H2,1H3
InChIKeyGTJYCIYGNXPXJO-UHFFFAOYSA-N
XLogP3.07
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.72
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate?
The IUPAC name of [3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate (CID 21413289) is [3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate.
What is the SMILES notation for [3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate?
The canonical SMILES for [3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate is Cc1cccnc1C(=O)OC1CN(CCl)C[N+]1([O-])c1ncc(Br)s1.
What is the InChIKey of [3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate?
The InChIKey is GTJYCIYGNXPXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O3S/c1-9-3-2-4-17-12(9)13(21)23-11-6-19(7-16)8-20(11,22)14-18-5-10(15)24-14/h2-5,11H,6-8H2,1H3.
What are the key properties of [3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate?
[3-(5-bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate has a molecular weight of 433.72 g/mol, XLogP of 3.07, 4 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-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate is sourced from PubChem (CID 21413289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).