2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide

C29H28N4O6S — CID 124662958

About 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide

2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 124662958) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 124662958
• Molecular Formula: C29H28N4O6S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.17
• IUPAC Name: 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C29H28N4O6S/c1-3-31(4-2)23-14-13-21(15-26-28(35)32(29(36)40-26)18-20-9-6-5-7-10-20)25(17-23)39-19-27(34)30-22-11-8-12-24(16-22)33(37)38/h5-17H,3-4,18-19H2,1-2H3,(H,30,34)/b26-15+
• InChIKey: GGWMFASAIILUDZ-CVKSISIWSA-N
• XLogP: 5.70
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide (CID 124662958) is 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide is CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide?

The InChIKey is GGWMFASAIILUDZ-CVKSISIWSA-N. The full InChI is InChI=1S/C29H28N4O6S/c1-3-31(4-2)23-14-13-21(15-26-28(35)32(29(36)40-26)18-20-9-6-5-7-10-20)25(17-23)39-19-27(34)30-22-11-8-12-24(16-22)33(37)38/h5-17H,3-4,18-19H2,1-2H3,(H,30,34)/b26-15+.

What are the key properties of 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide?

2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 560.63 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 124662958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).