methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate

C25H26N4O9S — CID 71213247

About methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate

methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate (PubChem CID 71213247) has the molecular formula C25H26N4O9S and a molecular weight of 558.57 g/mol. Its IUPAC name is methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate
• PubChem CID: 71213247
• Molecular Formula: C25H26N4O9S
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.14
• IUPAC Name: methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate
• SMILES: CCC1(C)OC(=O)N(C(C(=O)Nc2ccccc2OC)C2=Nc3ccccc3S(=O)(=O)N2CC(=O)OC)C1=O
• InChI: InChI=1S/C25H26N4O9S/c1-5-25(2)23(32)29(24(33)38-25)20(22(31)27-15-10-6-8-12-17(15)36-3)21-26-16-11-7-9-13-18(16)39(34,35)28(21)14-19(30)37-4/h6-13,20H,5,14H2,1-4H3,(H,27,31)
• InChIKey: FHSNFSZIQHVPCR-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 160.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate?

The IUPAC name of methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate (CID 71213247) is methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate.

What is the SMILES notation for methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate?

The canonical SMILES for methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate is CCC1(C)OC(=O)N(C(C(=O)Nc2ccccc2OC)C2=Nc3ccccc3S(=O)(=O)N2CC(=O)OC)C1=O.

What is the InChIKey of methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate?

The InChIKey is FHSNFSZIQHVPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O9S/c1-5-25(2)23(32)29(24(33)38-25)20(22(31)27-15-10-6-8-12-17(15)36-3)21-26-16-11-7-9-13-18(16)39(34,35)28(21)14-19(30)37-4/h6-13,20H,5,14H2,1-4H3,(H,27,31).

What are the key properties of methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate?

methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate has a molecular weight of 558.57 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[1-(5-ethyl-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl]acetate is sourced from PubChem (CID 71213247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).