N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C22H21BrN2O2S2 — CID 2894967

About N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 2894967) has the molecular formula C22H21BrN2O2S2 and a molecular weight of 489.46 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 2894967
• Molecular Formula: C22H21BrN2O2S2
• Molecular Weight: 489.46 g/mol
• Exact Mass: 488.02
• IUPAC Name: N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: CCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cccc(Br)c3)C2=O)cc1
• InChI: InChI=1S/C22H21BrN2O2S2/c1-2-15-8-10-16(11-9-15)13-19-21(27)25(22(28)29-19)12-4-7-20(26)24-18-6-3-5-17(23)14-18/h3,5-6,8-11,13-14H,2,4,7,12H2,1H3,(H,24,26)
• InChIKey: JJXATUKQLQSEKU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.46
LogP ≤ 5	5.63
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 N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 2894967) is N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cccc(Br)c3)C2=O)cc1.

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

The InChIKey is JJXATUKQLQSEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2S2/c1-2-15-8-10-16(11-9-15)13-19-21(27)25(22(28)29-19)12-4-7-20(26)24-18-6-3-5-17(23)14-18/h3,5-6,8-11,13-14H,2,4,7,12H2,1H3,(H,24,26).

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

N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 489.46 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 2894967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).