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

C28H23F2N3O6S — CID 126281948

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

N-(2,4-difluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126281948) has the molecular formula C28H23F2N3O6S and a molecular weight of 567.57 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126281948
• Molecular Formula: C28H23F2N3O6S
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.13
• IUPAC Name: N-(2,4-difluorophenyl)-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)cc3F)C2=O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H23F2N3O6S/c1-16-5-3-4-6-20(16)31-26(35)15-39-22-10-7-17(11-23(22)38-2)12-24-27(36)33(28(37)40-24)14-25(34)32-21-9-8-18(29)13-19(21)30/h3-13H,14-15H2,1-2H3,(H,31,35)(H,32,34)/b24-12-
• InChIKey: WVWZAWAQUZXNBP-MSXFZWOLSA-N
• XLogP: 4.97
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	4.97
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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126281948) is N-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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)cc3F)C2=O)ccc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of N-(2,4-difluorophenyl)-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 WVWZAWAQUZXNBP-MSXFZWOLSA-N. The full InChI is InChI=1S/C28H23F2N3O6S/c1-16-5-3-4-6-20(16)31-26(35)15-39-22-10-7-17(11-23(22)38-2)12-24-27(36)33(28(37)40-24)14-25(34)32-21-9-8-18(29)13-19(21)30/h3-13H,14-15H2,1-2H3,(H,31,35)(H,32,34)/b24-12-.

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

N-(2,4-difluorophenyl)-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 567.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-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 126281948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).