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

C26H28FN3O4S2 — CID 4757234

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

2-(diethylamino)ethyl 4-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (PubChem CID 4757234) has the molecular formula C26H28FN3O4S2 and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 4-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• PubChem CID: 4757234
• Molecular Formula: C26H28FN3O4S2
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.15
• IUPAC Name: 2-(diethylamino)ethyl 4-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• SMILES: CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3F)SC2=S)cc1
• InChI: InChI=1S/C26H28FN3O4S2/c1-3-29(4-2)15-16-34-25(33)18-9-11-20(12-10-18)28-23(31)13-14-30-24(32)22(36-26(30)35)17-19-7-5-6-8-21(19)27/h5-12,17H,3-4,13-16H2,1-2H3,(H,28,31)
• InChIKey: KQPDCWPZYXMWFS-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	4.55
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-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The IUPAC name of 2-(diethylamino)ethyl 4-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (CID 4757234) is 2-(diethylamino)ethyl 4-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

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

The canonical SMILES for 2-(diethylamino)ethyl 4-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3F)SC2=S)cc1.

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

The InChIKey is KQPDCWPZYXMWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S2/c1-3-29(4-2)15-16-34-25(33)18-9-11-20(12-10-18)28-23(31)13-14-30-24(32)22(36-26(30)35)17-19-7-5-6-8-21(19)27/h5-12,17H,3-4,13-16H2,1-2H3,(H,28,31).

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

2-(diethylamino)ethyl 4-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate has a molecular weight of 529.66 g/mol, XLogP of 4.55, 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-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 4757234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).