4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide

C20H19N3O3S2 — CID 4756934

About 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide

4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide (PubChem CID 4756934) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide.

Molecular Properties

• Compound Name: 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide
• PubChem CID: 4756934
• Molecular Formula: C20H19N3O3S2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.09
• IUPAC Name: 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide
• SMILES: COc1cccc(C=C2SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)c1
• InChI: InChI=1S/C20H19N3O3S2/c1-26-15-7-4-6-14(12-15)13-16-19(25)23(20(27)28-16)11-5-9-18(24)22-17-8-2-3-10-21-17/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,21,22,24)
• InChIKey: RERIUOHVOFDXAY-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	3.71
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 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?

The IUPAC name of 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide (CID 4756934) is 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide.

What is the SMILES notation for 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?

The canonical SMILES for 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide is COc1cccc(C=C2SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)c1.

What is the InChIKey of 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?

The InChIKey is RERIUOHVOFDXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-26-15-7-4-6-14(12-15)13-16-19(25)23(20(27)28-16)11-5-9-18(24)22-17-8-2-3-10-21-17/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,21,22,24).

What are the key properties of 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?

4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide has a molecular weight of 413.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 4756934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).