[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate

C25H23F2N5O4S — CID 123216432

About [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate

[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate (PubChem CID 123216432) has the molecular formula C25H23F2N5O4S and a molecular weight of 527.55 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate.

Molecular Properties

• Compound Name: [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
• PubChem CID: 123216432
• Molecular Formula: C25H23F2N5O4S
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.14
• IUPAC Name: [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
• SMILES: [H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(C)C1(CCCc3occc31)N2C
• InChI: InChI=1S/C25H23F2N5O4S/c1-30-24(35)20-22(34)21(33)15(23(29)37-19(28)10-13-5-6-14(26)11-17(13)27)12-32(20)31(2)25(30)8-3-4-18-16(25)7-9-36-18/h5-7,9,11-12,28-29,34H,3-4,8,10H2,1-2H3/b28-19+,29-23-
• InChIKey: FEKFVCMGVDLRIX-XKJPQASQSA-N
• XLogP: 3.55
• TPSA: 126.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?

The IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate (CID 123216432) is [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate.

What is the SMILES notation for [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?

The canonical SMILES for [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate is [H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(C)C1(CCCc3occc31)N2C.

What is the InChIKey of [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?

The InChIKey is FEKFVCMGVDLRIX-XKJPQASQSA-N. The full InChI is InChI=1S/C25H23F2N5O4S/c1-30-24(35)20-22(34)21(33)15(23(29)37-19(28)10-13-5-6-14(26)11-17(13)27)12-32(20)31(2)25(30)8-3-4-18-16(25)7-9-36-18/h5-7,9,11-12,28-29,34H,3-4,8,10H2,1-2H3/b28-19+,29-23-.

What are the key properties of [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?

[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate has a molecular weight of 527.55 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate is sourced from PubChem (CID 123216432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).