[3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate

C19H18BrIN4O3S — CID 21414450

IUPAC[3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate
SMILESCCCN1CC(OC(=O)c2cccnc2Br)[N+]([O-])(c2nc3ccc(I)cc3s2)C1
InChIInChI=1S/C19H18BrIN4O3S/c1-2-8-24-10-16(28-18(26)13-4-3-7-22-17(13)20)25(27,11-24)19-23-14-6-5-12(21)9-15(14)29-19/h3-7,9,16H,2,8,10-11H2,1H3
InChIKeyVQBJXNXAVMSJLZ-UHFFFAOYSA-N
MW589.25 g/mol
LogP4.73
Rot. Bonds5

About [3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate

[3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate (PubChem CID 21414450) has the molecular formula C19H18BrIN4O3S and a molecular weight of 589.25 g/mol. Its IUPAC name is [3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate
PubChem CID21414450
Molecular FormulaC19H18BrIN4O3S
Molecular Weight589.25 g/mol
Exact Mass587.93
IUPAC Name[3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate
SMILESCCCN1CC(OC(=O)c2cccnc2Br)[N+]([O-])(c2nc3ccc(I)cc3s2)C1
InChIInChI=1S/C19H18BrIN4O3S/c1-2-8-24-10-16(28-18(26)13-4-3-7-22-17(13)20)25(27,11-24)19-23-14-6-5-12(21)9-15(14)29-19/h3-7,9,16H,2,8,10-11H2,1H3
InChIKeyVQBJXNXAVMSJLZ-UHFFFAOYSA-N
XLogP4.73
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.25
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate?
The IUPAC name of [3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate (CID 21414450) is [3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate.
What is the SMILES notation for [3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate?
The canonical SMILES for [3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate is CCCN1CC(OC(=O)c2cccnc2Br)[N+]([O-])(c2nc3ccc(I)cc3s2)C1.
What is the InChIKey of [3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate?
The InChIKey is VQBJXNXAVMSJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrIN4O3S/c1-2-8-24-10-16(28-18(26)13-4-3-7-22-17(13)20)25(27,11-24)19-23-14-6-5-12(21)9-15(14)29-19/h3-7,9,16H,2,8,10-11H2,1H3.
What are the key properties of [3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate?
[3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate has a molecular weight of 589.25 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate is sourced from PubChem (CID 21414450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).