5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid

C11H12N2O3S3 — CID 57152327

About 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid

5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid (PubChem CID 57152327) has the molecular formula C11H12N2O3S3 and a molecular weight of 316.43 g/mol. Its IUPAC name is 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid
• PubChem CID: 57152327
• Molecular Formula: C11H12N2O3S3
• Molecular Weight: 316.43 g/mol
• Exact Mass: 316.00
• IUPAC Name: 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid
• SMILES: CCN1CCSC1=CC=C1SC(=S)N(C(=O)O)C1=O
• InChI: InChI=1S/C11H12N2O3S3/c1-2-12-5-6-18-8(12)4-3-7-9(14)13(10(15)16)11(17)19-7/h3-4H,2,5-6H2,1H3,(H,15,16)
• InChIKey: ZDFWXXHCDVFOPV-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.43
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid?

The IUPAC name of 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid (CID 57152327) is 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid?

The canonical SMILES for 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid is CCN1CCSC1=CC=C1SC(=S)N(C(=O)O)C1=O.

What is the InChIKey of 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid?

The InChIKey is ZDFWXXHCDVFOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S3/c1-2-12-5-6-18-8(12)4-3-7-9(14)13(10(15)16)11(17)19-7/h3-4H,2,5-6H2,1H3,(H,15,16).

What are the key properties of 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid?

5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid has a molecular weight of 316.43 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-carboxylic acid is sourced from PubChem (CID 57152327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).