4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide

C21H19N3O2S2 — CID 1396291

About 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide

4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide (PubChem CID 1396291) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide.

Molecular Properties

• Compound Name: 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide
• PubChem CID: 1396291
• Molecular Formula: C21H19N3O2S2
• Molecular Weight: 409.54 g/mol
• Exact Mass: 409.09
• IUPAC Name: 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide
• SMILES: O=C(CCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)Nc1ccccn1
• InChI: InChI=1S/C21H19N3O2S2/c25-19(23-18-12-4-5-14-22-18)13-7-15-24-20(26)17(28-21(24)27)11-6-10-16-8-2-1-3-9-16/h1-6,8-12,14H,7,13,15H2,(H,22,23,25)
• InChIKey: DIKYGZKRMFGOEB-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.54
LogP ≤ 5	4.26
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 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide?

The IUPAC name of 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide (CID 1396291) is 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide.

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

The canonical SMILES for 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide is O=C(CCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)Nc1ccccn1.

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

The InChIKey is DIKYGZKRMFGOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c25-19(23-18-12-4-5-14-22-18)13-7-15-24-20(26)17(28-21(24)27)11-6-10-16-8-2-1-3-9-16/h1-6,8-12,14H,7,13,15H2,(H,22,23,25).

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

4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide has a molecular weight of 409.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 1396291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).