2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide

C22H22N4O5S — CID 11836294

About 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide

2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 11836294) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 11836294
• Molecular Formula: C22H22N4O5S
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.13
• IUPAC Name: 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
• SMILES: C=CCN1C(=O)C(CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OCC)cc1
• InChI: InChI=1S/C22H22N4O5S/c1-3-12-25-21(28)19(14-20(27)23-16-6-5-7-17(13-16)26(29)30)32-22(25)24-15-8-10-18(11-9-15)31-4-2/h3,5-11,13,19H,1,4,12,14H2,2H3,(H,23,27)/b24-22-
• InChIKey: RIFJMIPXMXYDGH-GYHWCHFESA-N
• XLogP: 4.14
• TPSA: 114.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide (CID 11836294) is 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide is C=CCN1C(=O)C(CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OCC)cc1.

What is the InChIKey of 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?

The InChIKey is RIFJMIPXMXYDGH-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-3-12-25-21(28)19(14-20(27)23-16-6-5-7-17(13-16)26(29)30)32-22(25)24-15-8-10-18(11-9-15)31-4-2/h3,5-11,13,19H,1,4,12,14H2,2H3,(H,23,27)/b24-22-.

What are the key properties of 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?

2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 454.51 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 11836294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).