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

C28H24FN3O6S — CID 126168049

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

N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126168049) has the molecular formula C28H24FN3O6S and a molecular weight of 549.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126168049
• Molecular Formula: C28H24FN3O6S
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.14
• IUPAC Name: N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H24FN3O6S/c1-17-5-3-4-6-21(17)31-26(34)16-38-22-12-7-18(13-23(22)37-2)14-24-27(35)32(28(36)39-24)15-25(33)30-20-10-8-19(29)9-11-20/h3-14H,15-16H2,1-2H3,(H,30,33)(H,31,34)/b24-14-
• InChIKey: ZFTXNETUVCVQBG-OYKKKHCWSA-N
• XLogP: 4.84
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	4.84
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-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126168049) is N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C.

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

The InChIKey is ZFTXNETUVCVQBG-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H24FN3O6S/c1-17-5-3-4-6-21(17)31-26(34)16-38-22-12-7-18(13-23(22)37-2)14-24-27(35)32(28(36)39-24)15-25(33)30-20-10-8-19(29)9-11-20/h3-14H,15-16H2,1-2H3,(H,30,33)(H,31,34)/b24-14-.

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

N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 549.58 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126168049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).