2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C13H16N2O3S3 — CID 57047406

About 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 57047406) has the molecular formula C13H16N2O3S3 and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 57047406
• Molecular Formula: C13H16N2O3S3
• Molecular Weight: 344.48 g/mol
• Exact Mass: 344.03
• IUPAC Name: 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCC(C=C1SCCN1C)=C1SC(=S)N(CC(=O)O)C1=O
• InChI: InChI=1S/C13H16N2O3S3/c1-3-8(6-9-14(2)4-5-20-9)11-12(18)15(7-10(16)17)13(19)21-11/h6H,3-5,7H2,1-2H3,(H,16,17)
• InChIKey: HLYYHDWOIUACHB-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.48
LogP ≤ 5	2.12
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 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 57047406) is 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCC(C=C1SCCN1C)=C1SC(=S)N(CC(=O)O)C1=O.

What is the InChIKey of 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is HLYYHDWOIUACHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S3/c1-3-8(6-9-14(2)4-5-20-9)11-12(18)15(7-10(16)17)13(19)21-11/h6H,3-5,7H2,1-2H3,(H,16,17).

What are the key properties of 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 344.48 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)butan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 57047406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).