diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate

C43H59FN4O7S — CID 20722452

About diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate

diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate (PubChem CID 20722452) has the molecular formula C43H59FN4O7S and a molecular weight of 795.03 g/mol. Its IUPAC name is diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate
• PubChem CID: 20722452
• Molecular Formula: C43H59FN4O7S
• Molecular Weight: 795.03 g/mol
• Exact Mass: 794.41
• IUPAC Name: diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate
• SMILES: CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2ccccc2F)n2cc(C(=O)OCC)c(C(=O)OCC)c2)=Nc2ccccc2S1(=O)=O
• InChI: InChI=1S/C43H59FN4O7S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-48-40(45-37-28-23-24-29-38(37)56(48,52)53)39(41(49)46-36-27-22-21-26-35(36)44)47-31-33(42(50)54-5-2)34(32-47)43(51)55-6-3/h21-24,26-29,31-32,39H,4-20,25,30H2,1-3H3,(H,46,49)
• InChIKey: GLXMULWLWZEXFL-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 136.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.03
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate?

The IUPAC name of diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate (CID 20722452) is diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate.

What is the SMILES notation for diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate?

The canonical SMILES for diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate is CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2ccccc2F)n2cc(C(=O)OCC)c(C(=O)OCC)c2)=Nc2ccccc2S1(=O)=O.

What is the InChIKey of diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate?

The InChIKey is GLXMULWLWZEXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59FN4O7S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-48-40(45-37-28-23-24-29-38(37)56(48,52)53)39(41(49)46-36-27-22-21-26-35(36)44)47-31-33(42(50)54-5-2)34(32-47)43(51)55-6-3/h21-24,26-29,31-32,39H,4-20,25,30H2,1-3H3,(H,46,49).

What are the key properties of diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate?

diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate has a molecular weight of 795.03 g/mol, XLogP of 10.16, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 20722452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).