N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C23H20F2N2O6S — CID 55415393

About N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 55415393) has the molecular formula C23H20F2N2O6S and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 55415393
• Molecular Formula: C23H20F2N2O6S
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.10
• IUPAC Name: N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CCNC(=O)C3Cc4ccccc4O3)C2=O)ccc1OC(F)F
• InChI: InChI=1S/C23H20F2N2O6S/c1-31-17-10-13(6-7-16(17)33-22(24)25)11-19-21(29)27(23(30)34-19)9-8-26-20(28)18-12-14-4-2-3-5-15(14)32-18/h2-7,10-11,18,22H,8-9,12H2,1H3,(H,26,28)/b19-11-
• InChIKey: FVCFXEJXIMWVIW-ODLFYWEKSA-N
• XLogP: 3.45
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
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-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 55415393) is N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is COc1cc(/C=C2\SC(=O)N(CCNC(=O)C3Cc4ccccc4O3)C2=O)ccc1OC(F)F.

What is the InChIKey of N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The InChIKey is FVCFXEJXIMWVIW-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H20F2N2O6S/c1-31-17-10-13(6-7-16(17)33-22(24)25)11-19-21(29)27(23(30)34-19)9-8-26-20(28)18-12-14-4-2-3-5-15(14)32-18/h2-7,10-11,18,22H,8-9,12H2,1H3,(H,26,28)/b19-11-.

What are the key properties of N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 490.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55415393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).