4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid

C11H13NO4S2 — CID 151125118

IUPAC4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid
SMILESO=C1CSC(S(=O)(=O)O)N1CCc1ccccc1
InChIInChI=1S/C11H13NO4S2/c13-10-8-17-11(18(14,15)16)12(10)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,14,15,16)
InChIKeyMTAGMDKAVOPPEX-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.98
Rot. Bonds4

About 4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid

4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid (PubChem CID 151125118) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid.

Molecular Properties

Compound Name4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid
PubChem CID151125118
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid
SMILESO=C1CSC(S(=O)(=O)O)N1CCc1ccccc1
InChIInChI=1S/C11H13NO4S2/c13-10-8-17-11(18(14,15)16)12(10)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,14,15,16)
InChIKeyMTAGMDKAVOPPEX-UHFFFAOYSA-N
XLogP0.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid?
The IUPAC name of 4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid (CID 151125118) is 4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid.
What is the SMILES notation for 4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid?
The canonical SMILES for 4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid is O=C1CSC(S(=O)(=O)O)N1CCc1ccccc1.
What is the InChIKey of 4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid?
The InChIKey is MTAGMDKAVOPPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c13-10-8-17-11(18(14,15)16)12(10)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,14,15,16).
What are the key properties of 4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid?
4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid has a molecular weight of 287.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid is sourced from PubChem (CID 151125118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).