3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C21H14N2O4S2 — CID 40917903

About 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 40917903) has the molecular formula C21H14N2O4S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 40917903
• Molecular Formula: C21H14N2O4S2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.04
• IUPAC Name: 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: COc1cccc2ccc(C=C3SC(=S)N(c4cccc(C(=O)O)c4)C3=O)nc12
• InChI: InChI=1S/C21H14N2O4S2/c1-27-16-7-3-4-12-8-9-14(22-18(12)16)11-17-19(24)23(21(28)29-17)15-6-2-5-13(10-15)20(25)26/h2-11H,1H3,(H,25,26)
• InChIKey: FSCIBRCVIVOVEX-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	4.35
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 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 40917903) is 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The canonical SMILES for 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is COc1cccc2ccc(C=C3SC(=S)N(c4cccc(C(=O)O)c4)C3=O)nc12.

What is the InChIKey of 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The InChIKey is FSCIBRCVIVOVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S2/c1-27-16-7-3-4-12-8-9-14(22-18(12)16)11-17-19(24)23(21(28)29-17)15-6-2-5-13(10-15)20(25)26/h2-11H,1H3,(H,25,26).

What are the key properties of 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 422.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 40917903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).