3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide

C14H19N3O2S3 — CID 123746398

About 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide

3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide (PubChem CID 123746398) has the molecular formula C14H19N3O2S3 and a molecular weight of 357.53 g/mol. Its IUPAC name is 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide
• PubChem CID: 123746398
• Molecular Formula: C14H19N3O2S3
• Molecular Weight: 357.53 g/mol
• Exact Mass: 357.06
• IUPAC Name: 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide
• SMILES: CCN1C(=O)C(=CC=C2SCCN2CCC(=O)NC)SC1=S
• InChI: InChI=1S/C14H19N3O2S3/c1-3-17-13(19)10(22-14(17)20)4-5-12-16(8-9-21-12)7-6-11(18)15-2/h4-5H,3,6-9H2,1-2H3,(H,15,18)
• InChIKey: UWAVFTVDEXCBNP-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.53
LogP ≤ 5	1.78
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-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide?

The IUPAC name of 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide (CID 123746398) is 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide.

What is the SMILES notation for 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide?

The canonical SMILES for 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide is CCN1C(=O)C(=CC=C2SCCN2CCC(=O)NC)SC1=S.

What is the InChIKey of 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide?

The InChIKey is UWAVFTVDEXCBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S3/c1-3-17-13(19)10(22-14(17)20)4-5-12-16(8-9-21-12)7-6-11(18)15-2/h4-5H,3,6-9H2,1-2H3,(H,15,18).

What are the key properties of 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide?

3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide has a molecular weight of 357.53 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide is sourced from PubChem (CID 123746398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).