2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C12H12N2O3S2 — CID 11970892

About 2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 11970892) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 11970892
• Molecular Formula: C12H12N2O3S2
• Molecular Weight: 296.37 g/mol
• Exact Mass: 296.03
• IUPAC Name: 2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCN1C=CC(=C2SC(=S)N(CC(=O)O)C2=O)C=C1
• InChI: InChI=1S/C12H12N2O3S2/c1-2-13-5-3-8(4-6-13)10-11(17)14(7-9(15)16)12(18)19-10/h3-6H,2,7H2,1H3,(H,15,16)
• InChIKey: GKZMVXBZRHTLAE-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.37
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 11970892) is 2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCN1C=CC(=C2SC(=S)N(CC(=O)O)C2=O)C=C1.

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

The InChIKey is GKZMVXBZRHTLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-2-13-5-3-8(4-6-13)10-11(17)14(7-9(15)16)12(18)19-10/h3-6H,2,7H2,1H3,(H,15,16).

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

2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 296.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 11970892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).