[1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate

C20H20FIN4O3S — CID 21414447

IUPAC[1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate
SMILESCCCCN1CC(OC(=O)c2ccncc2I)[N+]([O-])(c2nc3cc(F)ccc3s2)C1
InChIInChI=1S/C20H20FIN4O3S/c1-2-3-8-25-11-18(29-19(27)14-6-7-23-10-15(14)22)26(28,12-25)20-24-16-9-13(21)4-5-17(16)30-20/h4-7,9-10,18H,2-3,8,11-12H2,1H3
InChIKeyLQRUTLYNUBXRHV-UHFFFAOYSA-N
MW542.37 g/mol
LogP4.50
Rot. Bonds6

About [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate

[1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate (PubChem CID 21414447) has the molecular formula C20H20FIN4O3S and a molecular weight of 542.37 g/mol. Its IUPAC name is [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate.

Molecular Properties

Compound Name[1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate
PubChem CID21414447
Molecular FormulaC20H20FIN4O3S
Molecular Weight542.37 g/mol
Exact Mass542.03
IUPAC Name[1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate
SMILESCCCCN1CC(OC(=O)c2ccncc2I)[N+]([O-])(c2nc3cc(F)ccc3s2)C1
InChIInChI=1S/C20H20FIN4O3S/c1-2-3-8-25-11-18(29-19(27)14-6-7-23-10-15(14)22)26(28,12-25)20-24-16-9-13(21)4-5-17(16)30-20/h4-7,9-10,18H,2-3,8,11-12H2,1H3
InChIKeyLQRUTLYNUBXRHV-UHFFFAOYSA-N
XLogP4.50
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(6-Fluorobenzo[d]thiazol-2-yl)azetidin-3-yl nicotinate
CID 71796030
[3-(1,3-Benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate
CID 21401419
[3-(1,3-Benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate
CID 21401440
[1-(Chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate
CID 21414453
[1-Butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-4-yl] 3-iodopyridine-4-carboxylate
CID 68121794
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 8791670
[2-Oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792367
[2-Oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate
CID 23905180
[1-(6-Fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate
CID 90606655
Ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate
CID 126462845
[3-(1,3-Benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate
CID 21401437
[3-(1,3-Benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate
CID 21401462

Frequently Asked Questions

What is the IUPAC name of [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate?
The IUPAC name of [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate (CID 21414447) is [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate.
What is the SMILES notation for [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate?
The canonical SMILES for [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate is CCCCN1CC(OC(=O)c2ccncc2I)[N+]([O-])(c2nc3cc(F)ccc3s2)C1.
What is the InChIKey of [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate?
The InChIKey is LQRUTLYNUBXRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FIN4O3S/c1-2-3-8-25-11-18(29-19(27)14-6-7-23-10-15(14)22)26(28,12-25)20-24-16-9-13(21)4-5-17(16)30-20/h4-7,9-10,18H,2-3,8,11-12H2,1H3.
What are the key properties of [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate?
[1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate has a molecular weight of 542.37 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate is sourced from PubChem (CID 21414447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).