2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C26H21N3O7S — CID 3663389

About 2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 3663389) has the molecular formula C26H21N3O7S and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 3663389
• Molecular Formula: C26H21N3O7S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.11
• IUPAC Name: 2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: COc1cc(C=C2SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H21N3O7S/c1-35-22-13-17(11-12-21(22)36-16-24(30)27-19-8-3-2-4-9-19)14-23-25(31)28(26(32)37-23)15-18-7-5-6-10-20(18)29(33)34/h2-14H,15-16H2,1H3,(H,27,30)
• InChIKey: PBBDCDSTRJVIHM-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 3663389) is 2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is COc1cc(C=C2SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCC(=O)Nc1ccccc1.

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

The InChIKey is PBBDCDSTRJVIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O7S/c1-35-22-13-17(11-12-21(22)36-16-24(30)27-19-8-3-2-4-9-19)14-23-25(31)28(26(32)37-23)15-18-7-5-6-10-20(18)29(33)34/h2-14H,15-16H2,1H3,(H,27,30).

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

2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 519.54 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 3663389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).