3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide

C22H22N2O3S2 — CID 1371276

About 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide

3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide (PubChem CID 1371276) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide
• PubChem CID: 1371276
• Molecular Formula: C22H22N2O3S2
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.11
• IUPAC Name: 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide
• SMILES: CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(OC)c3)C2=O)cc1
• InChI: InChI=1S/C22H22N2O3S2/c1-3-15-7-9-16(10-8-15)13-19-21(26)24(22(28)29-19)12-11-20(25)23-17-5-4-6-18(14-17)27-2/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,25)/b19-13-
• InChIKey: MZFMYJILKFJMTJ-UYRXBGFRSA-N
• XLogP: 4.49
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	4.49
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 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide?

The IUPAC name of 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide (CID 1371276) is 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide is CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(OC)c3)C2=O)cc1.

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

The InChIKey is MZFMYJILKFJMTJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-3-15-7-9-16(10-8-15)13-19-21(26)24(22(28)29-19)12-11-20(25)23-17-5-4-6-18(14-17)27-2/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,25)/b19-13-.

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

3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 426.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 1371276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).