2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide

C35H26N6O7S — CID 11621686

About 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide

2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide (PubChem CID 11621686) has the molecular formula C35H26N6O7S and a molecular weight of 674.70 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide
• PubChem CID: 11621686
• Molecular Formula: C35H26N6O7S
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.16
• IUPAC Name: 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide
• SMILES: COc1ccc(N2C(=O)CSC23C(=O)N(CC(=O)NN2C(=O)/C(=C/c4cccc([N+](=O)[O-])c4)N=C2c2ccccc2)c2ccccc23)cc1
• InChI: InChI=1S/C35H26N6O7S/c1-48-26-16-14-24(15-17-26)39-31(43)21-49-35(39)27-12-5-6-13-29(27)38(34(35)45)20-30(42)37-40-32(23-9-3-2-4-10-23)36-28(33(40)44)19-22-8-7-11-25(18-22)41(46)47/h2-19H,20-21H2,1H3,(H,37,42)/b28-19-
• InChIKey: DSJFWXLPLJVHRC-USHMODERSA-N
• XLogP: 4.24
• TPSA: 154.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	4.24
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide?

The IUPAC name of 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide (CID 11621686) is 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide.

What is the SMILES notation for 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide?

The canonical SMILES for 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide is COc1ccc(N2C(=O)CSC23C(=O)N(CC(=O)NN2C(=O)/C(=C/c4cccc([N+](=O)[O-])c4)N=C2c2ccccc2)c2ccccc23)cc1.

What is the InChIKey of 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide?

The InChIKey is DSJFWXLPLJVHRC-USHMODERSA-N. The full InChI is InChI=1S/C35H26N6O7S/c1-48-26-16-14-24(15-17-26)39-31(43)21-49-35(39)27-12-5-6-13-29(27)38(34(35)45)20-30(42)37-40-32(23-9-3-2-4-10-23)36-28(33(40)44)19-22-8-7-11-25(18-22)41(46)47/h2-19H,20-21H2,1H3,(H,37,42)/b28-19-.

What are the key properties of 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide?

2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide has a molecular weight of 674.70 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide is sourced from PubChem (CID 11621686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).