N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C19H13ClFN3O6S — CID 126226228

About N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126226228) has the molecular formula C19H13ClFN3O6S and a molecular weight of 465.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126226228
• Molecular Formula: C19H13ClFN3O6S
• Molecular Weight: 465.85 g/mol
• Exact Mass: 465.02
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H13ClFN3O6S/c1-30-15-5-2-10(6-14(15)24(28)29)7-16-18(26)23(19(27)31-16)9-17(25)22-11-3-4-13(21)12(20)8-11/h2-8H,9H2,1H3,(H,22,25)/b16-7+
• InChIKey: SUAIFLFEEFSEFL-FRKPEAEDSA-N
• XLogP: 4.07
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.85
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126226228) is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1[N+](=O)[O-].

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is SUAIFLFEEFSEFL-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H13ClFN3O6S/c1-30-15-5-2-10(6-14(15)24(28)29)7-16-18(26)23(19(27)31-16)9-17(25)22-11-3-4-13(21)12(20)8-11/h2-8H,9H2,1H3,(H,22,25)/b16-7+.

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 465.85 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126226228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).