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

C25H27N3O5S2 — CID 4757848

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

2-(dimethylamino)ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (PubChem CID 4757848) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• PubChem CID: 4757848
• Molecular Formula: C25H27N3O5S2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-(dimethylamino)ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• SMILES: COc1ccccc1C=C1SC(=S)N(CCC(=O)Nc2ccc(C(=O)OCCN(C)C)cc2)C1=O
• InChI: InChI=1S/C25H27N3O5S2/c1-27(2)14-15-33-24(31)17-8-10-19(11-9-17)26-22(29)12-13-28-23(30)21(35-25(28)34)16-18-6-4-5-7-20(18)32-3/h4-11,16H,12-15H2,1-3H3,(H,26,29)
• InChIKey: VYNZTZGQCIZZAD-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The IUPAC name of 2-(dimethylamino)ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (CID 4757848) is 2-(dimethylamino)ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

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

The canonical SMILES for 2-(dimethylamino)ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is COc1ccccc1C=C1SC(=S)N(CCC(=O)Nc2ccc(C(=O)OCCN(C)C)cc2)C1=O.

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

The InChIKey is VYNZTZGQCIZZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-27(2)14-15-33-24(31)17-8-10-19(11-9-17)26-22(29)12-13-28-23(30)21(35-25(28)34)16-18-6-4-5-7-20(18)32-3/h4-11,16H,12-15H2,1-3H3,(H,26,29).

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

2-(dimethylamino)ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate has a molecular weight of 513.64 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 4757848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).