N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H18N4O6S — CID 126180495

About N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126180495) has the molecular formula C23H18N4O6S and a molecular weight of 478.49 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126180495
• Molecular Formula: C23H18N4O6S
• Molecular Weight: 478.49 g/mol
• Exact Mass: 478.09
• IUPAC Name: N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C23H18N4O6S/c1-33-19-9-7-15(8-10-19)24-21(28)14-26-22(29)20(34-23(26)30)13-17-6-3-11-25(17)16-4-2-5-18(12-16)27(31)32/h2-13H,14H2,1H3,(H,24,28)/b20-13-
• InChIKey: MDSPVNYVRJCXAN-MOSHPQCFSA-N
• XLogP: 4.07
• TPSA: 123.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.49
LogP ≤ 5	4.07
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 N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126180495) is N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is MDSPVNYVRJCXAN-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H18N4O6S/c1-33-19-9-7-15(8-10-19)24-21(28)14-26-22(29)20(34-23(26)30)13-17-6-3-11-25(17)16-4-2-5-18(12-16)27(31)32/h2-13H,14H2,1H3,(H,24,28)/b20-13-.

What are the key properties of N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 478.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126180495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).