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

C29H25ClFN3O6S — CID 126229796

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

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126229796) has the molecular formula C29H25ClFN3O6S and a molecular weight of 598.05 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126229796
• Molecular Formula: C29H25ClFN3O6S
• Molecular Weight: 598.05 g/mol
• Exact Mass: 597.11
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C29H25ClFN3O6S/c1-16-4-6-19(10-17(16)2)33-27(36)15-40-23-9-5-18(11-24(23)39-3)12-25-28(37)34(29(38)41-25)14-26(35)32-20-7-8-22(31)21(30)13-20/h4-13H,14-15H2,1-3H3,(H,32,35)(H,33,36)/b25-12+
• InChIKey: GJYQVAGEQBETPT-BRJLIKDPSA-N
• XLogP: 5.80
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.05
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126229796) is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]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-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1.

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

The InChIKey is GJYQVAGEQBETPT-BRJLIKDPSA-N. The full InChI is InChI=1S/C29H25ClFN3O6S/c1-16-4-6-19(10-17(16)2)33-27(36)15-40-23-9-5-18(11-24(23)39-3)12-25-28(37)34(29(38)41-25)14-26(35)32-20-7-8-22(31)21(30)13-20/h4-13H,14-15H2,1-3H3,(H,32,35)(H,33,36)/b25-12+.

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

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 598.05 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 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-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126229796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).