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

C32H36N2O10S — CID 67937168

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

2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,4-benzothiazin-3-one;oxalic acid (PubChem CID 67937168) has the molecular formula C32H36N2O10S and a molecular weight of 640.71 g/mol. Its IUPAC name is 2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,4-benzothiazin-3-one;oxalic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,4-benzothiazin-3-one;oxalic acid
• PubChem CID: 67937168
• Molecular Formula: C32H36N2O10S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.21
• IUPAC Name: 2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,4-benzothiazin-3-one;oxalic acid
• SMILES: COc1ccc(C2(CCCN(C)CCOc3ccc4c(c3)OCO4)Sc3ccccc3N(C)C2=O)cc1OC.O=C(O)C(=O)O
• InChI: InChI=1S/C30H34N2O6S.C2H2O4/c1-31(16-17-36-22-11-13-25-27(19-22)38-20-37-25)15-7-14-30(21-10-12-24(34-3)26(18-21)35-4)29(33)32(2)23-8-5-6-9-28(23)39-30;3-1(4)2(5)6/h5-6,8-13,18-19H,7,14-17,20H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: MLUZZMCPYHIIJV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 144.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,4-benzothiazin-3-one;oxalic acid (CID 67937168) is 2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,4-benzothiazin-3-one;oxalic acid.

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

The canonical SMILES for 2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,4-benzothiazin-3-one;oxalic acid is COc1ccc(C2(CCCN(C)CCOc3ccc4c(c3)OCO4)Sc3ccccc3N(C)C2=O)cc1OC.O=C(O)C(=O)O.

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

The InChIKey is MLUZZMCPYHIIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S.C2H2O4/c1-31(16-17-36-22-11-13-25-27(19-22)38-20-37-25)15-7-14-30(21-10-12-24(34-3)26(18-21)35-4)29(33)32(2)23-8-5-6-9-28(23)39-30;3-1(4)2(5)6/h5-6,8-13,18-19H,7,14-17,20H2,1-4H3;(H,3,4)(H,5,6).

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

2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,4-benzothiazin-3-one;oxalic acid has a molecular weight of 640.71 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,4-benzothiazin-3-one;oxalic acid is sourced from PubChem (CID 67937168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).