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

C21H19BrN2O2S2 — CID 16630098

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

4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide (PubChem CID 16630098) has the molecular formula C21H19BrN2O2S2 and a molecular weight of 475.43 g/mol. Its IUPAC name is 4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide
• PubChem CID: 16630098
• Molecular Formula: C21H19BrN2O2S2
• Molecular Weight: 475.43 g/mol
• Exact Mass: 474.01
• IUPAC Name: 4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide
• SMILES: Cc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S
• InChI: InChI=1S/C21H19BrN2O2S2/c1-14-6-2-3-9-17(14)23-19(25)10-5-11-24-20(26)18(28-21(24)27)13-15-7-4-8-16(22)12-15/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,23,25)/b18-13-
• InChIKey: OLTUAUAJVKKOGC-AQTBWJFISA-N
• XLogP: 5.38
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.43
LogP ≤ 5	5.38
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 4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide?

The IUPAC name of 4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide (CID 16630098) is 4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide.

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

The canonical SMILES for 4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide is Cc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S.

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

The InChIKey is OLTUAUAJVKKOGC-AQTBWJFISA-N. The full InChI is InChI=1S/C21H19BrN2O2S2/c1-14-6-2-3-9-17(14)23-19(25)10-5-11-24-20(26)18(28-21(24)27)13-15-7-4-8-16(22)12-15/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,23,25)/b18-13-.

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

4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide has a molecular weight of 475.43 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 16630098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).