4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

C26H21F2N3O6S2 — CID 4311273

About 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 4311273) has the molecular formula C26H21F2N3O6S2 and a molecular weight of 573.60 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
• PubChem CID: 4311273
• Molecular Formula: C26H21F2N3O6S2
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.08
• IUPAC Name: 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
• SMILES: COc1ccc(C=C2SC(=O)N(CCNC(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)C2=O)cc1
• InChI: InChI=1S/C26H21F2N3O6S2/c1-37-19-8-2-16(3-9-19)14-23-25(33)31(26(34)38-23)13-12-29-24(32)17-4-6-18(7-5-17)30-39(35,36)20-10-11-21(27)22(28)15-20/h2-11,14-15,30H,12-13H2,1H3,(H,29,32)
• InChIKey: DNDXLJSXKLJAKO-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 121.88 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	573.60
LogP ≤ 5	4.24
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 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?

The IUPAC name of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 4311273) is 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

What is the SMILES notation for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?

The canonical SMILES for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is COc1ccc(C=C2SC(=O)N(CCNC(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)C2=O)cc1.

What is the InChIKey of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?

The InChIKey is DNDXLJSXKLJAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O6S2/c1-37-19-8-2-16(3-9-19)14-23-25(33)31(26(34)38-23)13-12-29-24(32)17-4-6-18(7-5-17)30-39(35,36)20-10-11-21(27)22(28)15-20/h2-11,14-15,30H,12-13H2,1H3,(H,29,32).

What are the key properties of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?

4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 573.60 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 4311273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).