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

C28H23FIN3O6S — CID 126245927

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

N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126245927) has the molecular formula C28H23FIN3O6S and a molecular weight of 675.48 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126245927
• Molecular Formula: C28H23FIN3O6S
• Molecular Weight: 675.48 g/mol
• Exact Mass: 675.03
• IUPAC Name: N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H23FIN3O6S/c1-16-6-8-19(9-7-16)31-25(35)15-39-26-21(30)10-17(11-22(26)38-2)12-23-27(36)33(28(37)40-23)14-24(34)32-20-5-3-4-18(29)13-20/h3-13H,14-15H2,1-2H3,(H,31,35)(H,32,34)/b23-12+
• InChIKey: DUORCFUPMDQTMW-FSJBWODESA-N
• XLogP: 5.44
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.48
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126245927) is N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is DUORCFUPMDQTMW-FSJBWODESA-N. The full InChI is InChI=1S/C28H23FIN3O6S/c1-16-6-8-19(9-7-16)31-25(35)15-39-26-21(30)10-17(11-22(26)38-2)12-23-27(36)33(28(37)40-23)14-24(34)32-20-5-3-4-18(29)13-20/h3-13H,14-15H2,1-2H3,(H,31,35)(H,32,34)/b23-12+.

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

N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 675.48 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126245927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).