3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide

C22H21BrN2O2S2 — CID 4755727

About 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide

3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 4755727) has the molecular formula C22H21BrN2O2S2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
• PubChem CID: 4755727
• Molecular Formula: C22H21BrN2O2S2
• Molecular Weight: 489.46 g/mol
• Exact Mass: 488.02
• IUPAC Name: 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
• SMILES: Cc1cc(C)c(NC(=O)CCN2C(=O)C(=Cc3cccc(Br)c3)SC2=S)c(C)c1
• InChI: InChI=1S/C22H21BrN2O2S2/c1-13-9-14(2)20(15(3)10-13)24-19(26)7-8-25-21(27)18(29-22(25)28)12-16-5-4-6-17(23)11-16/h4-6,9-12H,7-8H2,1-3H3,(H,24,26)
• InChIKey: DZIILJZXGACITH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.46
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide?

The IUPAC name of 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide (CID 4755727) is 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide.

What is the SMILES notation for 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide?

The canonical SMILES for 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)CCN2C(=O)C(=Cc3cccc(Br)c3)SC2=S)c(C)c1.

What is the InChIKey of 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide?

The InChIKey is DZIILJZXGACITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2S2/c1-13-9-14(2)20(15(3)10-13)24-19(26)7-8-25-21(27)18(29-22(25)28)12-16-5-4-6-17(23)11-16/h4-6,9-12H,7-8H2,1-3H3,(H,24,26).

What are the key properties of 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide?

3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 489.46 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 4755727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).