1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid

C7H10N2O5S2 — CID 18801992

IUPAC1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid
SMILESCCOC(=O)C(c1csc(N)n1)S(=O)(=O)O
InChIInChI=1S/C7H10N2O5S2/c1-2-14-6(10)5(16(11,12)13)4-3-15-7(8)9-4/h3,5H,2H2,1H3,(H2,8,9)(H,11,12,13)
InChIKeyIFLXQXHOFSZQCL-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.22
Rot. Bonds4

About 1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid

1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid (PubChem CID 18801992) has the molecular formula C7H10N2O5S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid
PubChem CID18801992
Molecular FormulaC7H10N2O5S2
Molecular Weight266.30 g/mol
Exact Mass266.00
IUPAC Name1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid
SMILESCCOC(=O)C(c1csc(N)n1)S(=O)(=O)O
InChIInChI=1S/C7H10N2O5S2/c1-2-14-6(10)5(16(11,12)13)4-3-15-7(8)9-4/h3,5H,2H2,1H3,(H2,8,9)(H,11,12,13)
InChIKeyIFLXQXHOFSZQCL-UHFFFAOYSA-N
XLogP0.22
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid?
The IUPAC name of 1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid (CID 18801992) is 1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid is CCOC(=O)C(c1csc(N)n1)S(=O)(=O)O.
What is the InChIKey of 1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid?
The InChIKey is IFLXQXHOFSZQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O5S2/c1-2-14-6(10)5(16(11,12)13)4-3-15-7(8)9-4/h3,5H,2H2,1H3,(H2,8,9)(H,11,12,13).
What are the key properties of 1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid?
1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid has a molecular weight of 266.30 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 18801992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).