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

C27H22FN3O5S — CID 126170706

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

N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126170706) has the molecular formula C27H22FN3O5S and a molecular weight of 519.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126170706
• Molecular Formula: C27H22FN3O5S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.13
• IUPAC Name: N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2)c1
• InChI: InChI=1S/C27H22FN3O5S/c1-17-3-2-4-21(13-17)30-25(33)16-36-22-11-5-18(6-12-22)14-23-26(34)31(27(35)37-23)15-24(32)29-20-9-7-19(28)8-10-20/h2-14H,15-16H2,1H3,(H,29,32)(H,30,33)/b23-14+
• InChIKey: IIYFVVYPEMDPCV-OEAKJJBVSA-N
• XLogP: 4.83
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126170706) is N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2)c1.

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

The InChIKey is IIYFVVYPEMDPCV-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H22FN3O5S/c1-17-3-2-4-21(13-17)30-25(33)16-36-22-11-5-18(6-12-22)14-23-26(34)31(27(35)37-23)15-24(32)29-20-9-7-19(28)8-10-20/h2-14H,15-16H2,1H3,(H,29,32)(H,30,33)/b23-14+.

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

N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 519.55 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126170706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).