(2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid

C10H10N2O5S — CID 91242899

IUPAC(2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CS[C@H](c2cc[n+]([O-])cc2)N1C(=O)O
InChIInChI=1S/C10H10N2O5S/c13-9(14)7-5-18-8(12(7)10(15)16)6-1-3-11(17)4-2-6/h1-4,7-8H,5H2,(H,13,14)(H,15,16)/t7?,8-/m1/s1
InChIKeyHYJWDFLHQQXOEN-BRFYHDHCSA-N
MW270.27 g/mol
LogP0.50
Rot. Bonds2

About (2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid

(2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid (PubChem CID 91242899) has the molecular formula C10H10N2O5S and a molecular weight of 270.27 g/mol. Its IUPAC name is (2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid
PubChem CID91242899
Molecular FormulaC10H10N2O5S
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Name(2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CS[C@H](c2cc[n+]([O-])cc2)N1C(=O)O
InChIInChI=1S/C10H10N2O5S/c13-9(14)7-5-18-8(12(7)10(15)16)6-1-3-11(17)4-2-6/h1-4,7-8H,5H2,(H,13,14)(H,15,16)/t7?,8-/m1/s1
InChIKeyHYJWDFLHQQXOEN-BRFYHDHCSA-N
XLogP0.50
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628
3-(2,2-diphenylacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728478
(2R,4R)-2-(1-methylimidazol-2-yl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90730553
(2R,4R)-3-(4-bromobenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 93033477
(2S,4R)-3-(cyclopropanecarbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 809599
3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 139903120
3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42727794
2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 4562858
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
3-(3-cyclopentylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728472
3-formyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 85431501

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid?
The IUPAC name of (2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid (CID 91242899) is (2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid is O=C(O)C1CS[C@H](c2cc[n+]([O-])cc2)N1C(=O)O.
What is the InChIKey of (2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid?
The InChIKey is HYJWDFLHQQXOEN-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H10N2O5S/c13-9(14)7-5-18-8(12(7)10(15)16)6-1-3-11(17)4-2-6/h1-4,7-8H,5H2,(H,13,14)(H,15,16)/t7?,8-/m1/s1.
What are the key properties of (2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid?
(2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid has a molecular weight of 270.27 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid is sourced from PubChem (CID 91242899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).