[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate

C17H24N4O5S3 — CID 21394846

IUPAC[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate
SMILESCCCCCCS(=O)(=O)c1nnc([N+]2([O-])CN(C)CC2OC(=O)c2cccs2)s1
InChIInChI=1S/C17H24N4O5S3/c1-3-4-5-6-10-29(24,25)17-19-18-16(28-17)21(23)12-20(2)11-14(21)26-15(22)13-8-7-9-27-13/h7-9,14H,3-6,10-12H2,1-2H3
InChIKeyHJRAKJGQTPJYEZ-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.84
Rot. Bonds9

About [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate

[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate (PubChem CID 21394846) has the molecular formula C17H24N4O5S3 and a molecular weight of 460.60 g/mol. Its IUPAC name is [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate
PubChem CID21394846
Molecular FormulaC17H24N4O5S3
Molecular Weight460.60 g/mol
Exact Mass460.09
IUPAC Name[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate
SMILESCCCCCCS(=O)(=O)c1nnc([N+]2([O-])CN(C)CC2OC(=O)c2cccs2)s1
InChIInChI=1S/C17H24N4O5S3/c1-3-4-5-6-10-29(24,25)17-19-18-16(28-17)21(23)12-20(2)11-14(21)26-15(22)13-8-7-9-27-13/h7-9,14H,3-6,10-12H2,1-2H3
InChIKeyHJRAKJGQTPJYEZ-UHFFFAOYSA-N
XLogP2.84
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate?
The IUPAC name of [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate (CID 21394846) is [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate is CCCCCCS(=O)(=O)c1nnc([N+]2([O-])CN(C)CC2OC(=O)c2cccs2)s1.
What is the InChIKey of [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate?
The InChIKey is HJRAKJGQTPJYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S3/c1-3-4-5-6-10-29(24,25)17-19-18-16(28-17)21(23)12-20(2)11-14(21)26-15(22)13-8-7-9-27-13/h7-9,14H,3-6,10-12H2,1-2H3.
What are the key properties of [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate?
[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate is sourced from PubChem (CID 21394846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).