2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

C26H28BrN3O4S2 — CID 6201166

About 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (PubChem CID 6201166) has the molecular formula C26H28BrN3O4S2 and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• PubChem CID: 6201166
• Molecular Formula: C26H28BrN3O4S2
• Molecular Weight: 590.57 g/mol
• Exact Mass: 589.07
• IUPAC Name: 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• SMILES: CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)cc1
• InChI: InChI=1S/C26H28BrN3O4S2/c1-3-29(4-2)14-15-34-25(33)19-8-10-21(11-9-19)28-23(31)12-13-30-24(32)22(36-26(30)35)17-18-6-5-7-20(27)16-18/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,28,31)/b22-17+
• InChIKey: JBHDDMLWAUHTPH-OQKWZONESA-N
• XLogP: 5.18
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The IUPAC name of 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (CID 6201166) is 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

What is the SMILES notation for 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The canonical SMILES for 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)cc1.

What is the InChIKey of 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The InChIKey is JBHDDMLWAUHTPH-OQKWZONESA-N. The full InChI is InChI=1S/C26H28BrN3O4S2/c1-3-29(4-2)14-15-34-25(33)19-8-10-21(11-9-19)28-23(31)12-13-30-24(32)22(36-26(30)35)17-18-6-5-7-20(27)16-18/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,28,31)/b22-17+.

What are the key properties of 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate has a molecular weight of 590.57 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl 4-[3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 6201166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).