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

C19H15N3O6S — CID 27425085

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

N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 27425085) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 27425085
• Molecular Formula: C19H15N3O6S
• Molecular Weight: 413.41 g/mol
• Exact Mass: 413.07
• IUPAC Name: N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)c1
• InChI: InChI=1S/C19H15N3O6S/c1-11-3-2-4-12(7-11)8-16-18(25)21(19(26)29-16)10-17(24)20-14-6-5-13(22(27)28)9-15(14)23/h2-9,23H,10H2,1H3,(H,20,24)/b16-8-
• InChIKey: ZDRWKMSYWXVZRO-PXNMLYILSA-N
• XLogP: 3.28
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.41
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', '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 N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 27425085) is N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)c1.

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

The InChIKey is ZDRWKMSYWXVZRO-PXNMLYILSA-N. The full InChI is InChI=1S/C19H15N3O6S/c1-11-3-2-4-12(7-11)8-16-18(25)21(19(26)29-16)10-17(24)20-14-6-5-13(22(27)28)9-15(14)23/h2-9,23H,10H2,1H3,(H,20,24)/b16-8-.

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

N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 413.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 27425085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).