2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid

C29H30N2O9S — CID 14098994

About 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid

2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid (PubChem CID 14098994) has the molecular formula C29H30N2O9S and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid
• PubChem CID: 14098994
• Molecular Formula: C29H30N2O9S
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.17
• IUPAC Name: 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid
• SMILES: CN(CCOc1ccc(C2Sc3ccccc3N(C)C2=O)cc1)CCOc1ccc2c(c1)OCO2.O=C(O)C(=O)O
• InChI: InChI=1S/C27H28N2O5S.C2H2O4/c1-28(14-16-32-21-11-12-23-24(17-21)34-18-33-23)13-15-31-20-9-7-19(8-10-20)26-27(30)29(2)22-5-3-4-6-25(22)35-26;3-1(4)2(5)6/h3-12,17,26H,13-16,18H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: GRPFRGQFUGUVGB-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 135.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid?

The IUPAC name of 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid (CID 14098994) is 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid.

What is the SMILES notation for 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid?

The canonical SMILES for 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid is CN(CCOc1ccc(C2Sc3ccccc3N(C)C2=O)cc1)CCOc1ccc2c(c1)OCO2.O=C(O)C(=O)O.

What is the InChIKey of 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid?

The InChIKey is GRPFRGQFUGUVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S.C2H2O4/c1-28(14-16-32-21-11-12-23-24(17-21)34-18-33-23)13-15-31-20-9-7-19(8-10-20)26-27(30)29(2)22-5-3-4-6-25(22)35-26;3-1(4)2(5)6/h3-12,17,26H,13-16,18H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid?

2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid has a molecular weight of 582.63 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid is sourced from PubChem (CID 14098994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).