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

C13H20N2O4S2 — CID 63782094

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 Name: 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 63782094
• Molecular Formula: C13H20N2O4S2
• Molecular Weight: 332.45 g/mol
• Exact Mass: 332.09
• IUPAC Name: 3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
• SMILES: CC(C)C1SCC(C(=O)O)N1C(=O)CCN1CCSC1=O
• InChI: 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)
• InChIKey: DDQLWGVSMZNBMF-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.45
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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).