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

C11H10N2O3S2 — CID 2063680

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

2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2063680) has the molecular formula C11H10N2O3S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 2063680
• Molecular Formula: C11H10N2O3S2
• Molecular Weight: 282.35 g/mol
• Exact Mass: 282.01
• IUPAC Name: 2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CN1C=CC=C/C1=C1\SC(=S)N(CC(=O)O)C1=O
• InChI: InChI=1S/C11H10N2O3S2/c1-12-5-3-2-4-7(12)9-10(16)13(6-8(14)15)11(17)18-9/h2-5H,6H2,1H3,(H,14,15)/b9-7+
• InChIKey: MNHCTPWWQMKVGR-VQHVLOKHSA-N
• XLogP: 1.16
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.35
LogP ≤ 5	1.16
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-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 2063680) is 2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CN1C=CC=C/C1=C1\SC(=S)N(CC(=O)O)C1=O.

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

The InChIKey is MNHCTPWWQMKVGR-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H10N2O3S2/c1-12-5-3-2-4-7(12)9-10(16)13(6-8(14)15)11(17)18-9/h2-5H,6H2,1H3,(H,14,15)/b9-7+.

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

2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 282.35 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2063680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).