3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C13H20N2O4S2 — CID 63782094

IUPAC3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)CCN1CCSC1=O
InChIInChI=1S/C13H20N2O4S2/c1-8(2)11-15(9(7-21-11)12(17)18)10(16)3-4-14-5-6-20-13(14)19/h8-9,11H,3-7H2,1-2H3,(H,17,18)
InChIKeyDDQLWGVSMZNBMF-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.56
Rot. Bonds5

About 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63782094) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63782094
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)CCN1CCSC1=O
InChIInChI=1S/C13H20N2O4S2/c1-8(2)11-15(9(7-21-11)12(17)18)10(16)3-4-14-5-6-20-13(14)19/h8-9,11H,3-7H2,1-2H3,(H,17,18)
InChIKeyDDQLWGVSMZNBMF-UHFFFAOYSA-N
XLogP1.56
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 63782094) is 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)CCN1CCSC1=O.
What is the InChIKey of 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DDQLWGVSMZNBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-8(2)11-15(9(7-21-11)12(17)18)10(16)3-4-14-5-6-20-13(14)19/h8-9,11H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63782094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).