[3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate

C25H32N4O3S — CID 21414444

IUPAC[3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate
SMILESCCCCCN1CC(OC(=O)c2cc(CC)ccn2)[N+]([O-])(c2nc3ccc(CC)cc3s2)C1
InChIInChI=1S/C25H32N4O3S/c1-4-7-8-13-28-16-23(32-24(30)21-14-19(6-3)11-12-26-21)29(31,17-28)25-27-20-10-9-18(5-2)15-22(20)33-25/h9-12,14-15,23H,4-8,13,16-17H2,1-3H3
InChIKeyWWLPIEHGVNBRKM-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.27
Rot. Bonds9

About [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate

[3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate (PubChem CID 21414444) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate
PubChem CID21414444
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name[3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate
SMILESCCCCCN1CC(OC(=O)c2cc(CC)ccn2)[N+]([O-])(c2nc3ccc(CC)cc3s2)C1
InChIInChI=1S/C25H32N4O3S/c1-4-7-8-13-28-16-23(32-24(30)21-14-19(6-3)11-12-26-21)29(31,17-28)25-27-20-10-9-18(5-2)15-22(20)33-25/h9-12,14-15,23H,4-8,13,16-17H2,1-3H3
InChIKeyWWLPIEHGVNBRKM-UHFFFAOYSA-N
XLogP5.27
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.27
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate?
The IUPAC name of [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate (CID 21414444) is [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate.
What is the SMILES notation for [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate?
The canonical SMILES for [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate is CCCCCN1CC(OC(=O)c2cc(CC)ccn2)[N+]([O-])(c2nc3ccc(CC)cc3s2)C1.
What is the InChIKey of [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate?
The InChIKey is WWLPIEHGVNBRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-4-7-8-13-28-16-23(32-24(30)21-14-19(6-3)11-12-26-21)29(31,17-28)25-27-20-10-9-18(5-2)15-22(20)33-25/h9-12,14-15,23H,4-8,13,16-17H2,1-3H3.
What are the key properties of [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate?
[3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate is sourced from PubChem (CID 21414444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).