2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

C27H22N4O8S — CID 126376786

About 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126376786) has the molecular formula C27H22N4O8S and a molecular weight of 562.56 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126376786
• Molecular Formula: C27H22N4O8S
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.12
• IUPAC Name: 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C2=O)c(C)c1
• InChI: InChI=1S/C27H22N4O8S/c1-15-9-16(2)25(17(3)10-15)28-24(32)14-29-26(33)23(40-27(29)34)12-18-5-4-6-20(11-18)39-22-8-7-19(30(35)36)13-21(22)31(37)38/h4-13H,14H2,1-3H3,(H,28,32)/b23-12+
• InChIKey: CSXNCPQFDQFUFJ-FSJBWODESA-N
• XLogP: 5.90
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 126376786) is 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C2=O)c(C)c1.

What is the InChIKey of 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is CSXNCPQFDQFUFJ-FSJBWODESA-N. The full InChI is InChI=1S/C27H22N4O8S/c1-15-9-16(2)25(17(3)10-15)28-24(32)14-29-26(33)23(40-27(29)34)12-18-5-4-6-20(11-18)39-22-8-7-19(30(35)36)13-21(22)31(37)38/h4-13H,14H2,1-3H3,(H,28,32)/b23-12+.

What are the key properties of 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 562.56 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126376786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).