2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C26H27N3O4S2 — CID 6531736

About 2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 6531736) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 6531736
• Molecular Formula: C26H27N3O4S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.14
• IUPAC Name: 2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CC(/C=C1\SC(=S)N(CC(=O)Nc2ccc(C(=O)OCCN(C)C)cc2)C1=O)=C\c1ccccc1
• InChI: InChI=1S/C26H27N3O4S2/c1-18(15-19-7-5-4-6-8-19)16-22-24(31)29(26(34)35-22)17-23(30)27-21-11-9-20(10-12-21)25(32)33-14-13-28(2)3/h4-12,15-16H,13-14,17H2,1-3H3,(H,27,30)/b18-15+,22-16-
• InChIKey: DNDKZWJXTXIFJP-RCYLNMRYSA-N
• XLogP: 4.19
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.19
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-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of 2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 6531736) is 2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for 2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for 2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CC(/C=C1\SC(=S)N(CC(=O)Nc2ccc(C(=O)OCCN(C)C)cc2)C1=O)=C\c1ccccc1.

What is the InChIKey of 2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is DNDKZWJXTXIFJP-RCYLNMRYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-18(15-19-7-5-4-6-8-19)16-22-24(31)29(26(34)35-22)17-23(30)27-21-11-9-20(10-12-21)25(32)33-14-13-28(2)3/h4-12,15-16H,13-14,17H2,1-3H3,(H,27,30)/b18-15+,22-16-.

What are the key properties of 2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 509.65 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 6531736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).