2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide

C22H20N4O6S2 — CID 4710680

About 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide

2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide (PubChem CID 4710680) has the molecular formula C22H20N4O6S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 4710680
• Molecular Formula: C22H20N4O6S2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.08
• IUPAC Name: 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccc([N+](=O)[O-])cc1C=C1SC(=S)N(N2CCOCC2)C1=O)Nc1ccccc1
• InChI: InChI=1S/C22H20N4O6S2/c27-20(23-16-4-2-1-3-5-16)14-32-18-7-6-17(26(29)30)12-15(18)13-19-21(28)25(22(33)34-19)24-8-10-31-11-9-24/h1-7,12-13H,8-11,14H2,(H,23,27)
• InChIKey: XXGAEOPICSKKML-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 114.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide (CID 4710680) is 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide is O=C(COc1ccc([N+](=O)[O-])cc1C=C1SC(=S)N(N2CCOCC2)C1=O)Nc1ccccc1.

What is the InChIKey of 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide?

The InChIKey is XXGAEOPICSKKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S2/c27-20(23-16-4-2-1-3-5-16)14-32-18-7-6-17(26(29)30)12-15(18)13-19-21(28)25(22(33)34-19)24-8-10-31-11-9-24/h1-7,12-13H,8-11,14H2,(H,23,27).

What are the key properties of 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide?

2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide has a molecular weight of 500.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 4710680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).