[1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate

C20H28N4O5S2 — CID 21413277

IUPAC[1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate
SMILESCCCc1cccnc1C(=O)OC1CN(CC)C[N+]1([O-])c1ncc(S(=O)(=O)CCC)s1
InChIInChI=1S/C20H28N4O5S2/c1-4-8-15-9-7-10-21-18(15)19(25)29-16-13-23(6-3)14-24(16,26)20-22-12-17(30-20)31(27,28)11-5-2/h7,9-10,12,16H,4-6,8,11,13-14H2,1-3H3
InChIKeySBGQUPUXTDGVQP-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.96
Rot. Bonds9

About [1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate

[1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate (PubChem CID 21413277) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is [1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate.

Molecular Properties

Compound Name[1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate
PubChem CID21413277
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC Name[1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate
SMILESCCCc1cccnc1C(=O)OC1CN(CC)C[N+]1([O-])c1ncc(S(=O)(=O)CCC)s1
InChIInChI=1S/C20H28N4O5S2/c1-4-8-15-9-7-10-21-18(15)19(25)29-16-13-23(6-3)14-24(16,26)20-22-12-17(30-20)31(27,28)11-5-2/h7,9-10,12,16H,4-6,8,11,13-14H2,1-3H3
InChIKeySBGQUPUXTDGVQP-UHFFFAOYSA-N
XLogP2.96
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate?
The IUPAC name of [1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate (CID 21413277) is [1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate.
What is the SMILES notation for [1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate?
The canonical SMILES for [1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate is CCCc1cccnc1C(=O)OC1CN(CC)C[N+]1([O-])c1ncc(S(=O)(=O)CCC)s1.
What is the InChIKey of [1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate?
The InChIKey is SBGQUPUXTDGVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-4-8-15-9-7-10-21-18(15)19(25)29-16-13-23(6-3)14-24(16,26)20-22-12-17(30-20)31(27,28)11-5-2/h7,9-10,12,16H,4-6,8,11,13-14H2,1-3H3.
What are the key properties of [1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate?
[1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate is sourced from PubChem (CID 21413277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).