5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid

C7H11NO4S2 — CID 118164853

IUPAC5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid
SMILESCCOc1sc(CC)nc1S(=O)(=O)O
InChIInChI=1S/C7H11NO4S2/c1-3-5-8-6(14(9,10)11)7(13-5)12-4-2/h3-4H2,1-2H3,(H,9,10,11)
InChIKeyUIBFUQBADKACFY-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.35
Rot. Bonds4

About 5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid

5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid (PubChem CID 118164853) has the molecular formula C7H11NO4S2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid.

Molecular Properties

Compound Name5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid
PubChem CID118164853
Molecular FormulaC7H11NO4S2
Molecular Weight237.30 g/mol
Exact Mass237.01
IUPAC Name5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid
SMILESCCOc1sc(CC)nc1S(=O)(=O)O
InChIInChI=1S/C7H11NO4S2/c1-3-5-8-6(14(9,10)11)7(13-5)12-4-2/h3-4H2,1-2H3,(H,9,10,11)
InChIKeyUIBFUQBADKACFY-UHFFFAOYSA-N
XLogP1.35
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid?
The IUPAC name of 5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid (CID 118164853) is 5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid.
What is the SMILES notation for 5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid?
The canonical SMILES for 5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid is CCOc1sc(CC)nc1S(=O)(=O)O.
What is the InChIKey of 5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid?
The InChIKey is UIBFUQBADKACFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S2/c1-3-5-8-6(14(9,10)11)7(13-5)12-4-2/h3-4H2,1-2H3,(H,9,10,11).
What are the key properties of 5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid?
5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid has a molecular weight of 237.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-ethyl-1,3-thiazole-4-sulfonic acid is sourced from PubChem (CID 118164853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).