(2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C10H11NO4S — CID 686230

IUPAC(2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H](c2cccc(O)c2O)N1
InChIInChI=1S/C10H11NO4S/c12-7-3-1-2-5(8(7)13)9-11-6(4-16-9)10(14)15/h1-3,6,9,11-13H,4H2,(H,14,15)/t6-,9+/m0/s1
InChIKeyWNYPXOJDKRDVNY-IMTBSYHQSA-N
MW241.27 g/mol
LogP0.89
Rot. Bonds2

About (2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 686230) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is (2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID686230
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name(2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H](c2cccc(O)c2O)N1
InChIInChI=1S/C10H11NO4S/c12-7-3-1-2-5(8(7)13)9-11-6(4-16-9)10(14)15/h1-3,6,9,11-13H,4H2,(H,14,15)/t6-,9+/m0/s1
InChIKeyWNYPXOJDKRDVNY-IMTBSYHQSA-N
XLogP0.89
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 686230) is (2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CS[C@H](c2cccc(O)c2O)N1.
What is the InChIKey of (2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WNYPXOJDKRDVNY-IMTBSYHQSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-7-3-1-2-5(8(7)13)9-11-6(4-16-9)10(14)15/h1-3,6,9,11-13H,4H2,(H,14,15)/t6-,9+/m0/s1.
What are the key properties of (2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.89, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 686230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).