2-(diethylamino)ethyl 4-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C25H27N3O4S2 — CID 6379689

About 2-(diethylamino)ethyl 4-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

2-(diethylamino)ethyl 4-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 6379689) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 4-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 6379689
• Molecular Formula: C25H27N3O4S2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.14
• IUPAC Name: 2-(diethylamino)ethyl 4-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCN(CC)CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1
• InChI: InChI=1S/C25H27N3O4S2/c1-3-27(4-2)14-15-32-24(31)19-10-12-20(13-11-19)26-22(29)17-28-23(30)21(34-25(28)33)16-18-8-6-5-7-9-18/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,26,29)/b21-16+
• InChIKey: RZRINMIJCXBOOQ-LTGZKZEYSA-N
• XLogP: 4.03
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.03
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-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of 2-(diethylamino)ethyl 4-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 6379689) is 2-(diethylamino)ethyl 4-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

The canonical SMILES for 2-(diethylamino)ethyl 4-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1.

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

The InChIKey is RZRINMIJCXBOOQ-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-3-27(4-2)14-15-32-24(31)19-10-12-20(13-11-19)26-22(29)17-28-23(30)21(34-25(28)33)16-18-8-6-5-7-9-18/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,26,29)/b21-16+.

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

2-(diethylamino)ethyl 4-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 497.64 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl 4-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 6379689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).