3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid

C11H19NO8S — CID 89482746

IUPAC3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1C(CC(O)(O)C(O)C(O)CO)SCC1C(=O)O
InChIInChI=1S/C11H19NO8S/c1-5(14)12-6(10(17)18)4-21-8(12)2-11(19,20)9(16)7(15)3-13/h6-9,13,15-16,19-20H,2-4H2,1H3,(H,17,18)
InChIKeyCHIMGRFOCXYMMQ-UHFFFAOYSA-N
MW325.34 g/mol
LogP-2.85
Rot. Bonds6

About 3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid

3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 89482746) has the molecular formula C11H19NO8S and a molecular weight of 325.34 g/mol. Its IUPAC name is 3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID89482746
Molecular FormulaC11H19NO8S
Molecular Weight325.34 g/mol
Exact Mass325.08
IUPAC Name3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1C(CC(O)(O)C(O)C(O)CO)SCC1C(=O)O
InChIInChI=1S/C11H19NO8S/c1-5(14)12-6(10(17)18)4-21-8(12)2-11(19,20)9(16)7(15)3-13/h6-9,13,15-16,19-20H,2-4H2,1H3,(H,17,18)
InChIKeyCHIMGRFOCXYMMQ-UHFFFAOYSA-N
XLogP-2.85
TPSA158.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.34
LogP ≤ 5-2.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid (CID 89482746) is 3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)N1C(CC(O)(O)C(O)C(O)CO)SCC1C(=O)O.
What is the InChIKey of 3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CHIMGRFOCXYMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO8S/c1-5(14)12-6(10(17)18)4-21-8(12)2-11(19,20)9(16)7(15)3-13/h6-9,13,15-16,19-20H,2-4H2,1H3,(H,17,18).
What are the key properties of 3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid?
3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 325.34 g/mol, XLogP of -2.85, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(2,2,3,4,5-pentahydroxypentyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 89482746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).