2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one

C30H34N2O6S2 — CID 88522138

About 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one

2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one (PubChem CID 88522138) has the molecular formula C30H34N2O6S2 and a molecular weight of 582.74 g/mol. Its IUPAC name is 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one
• PubChem CID: 88522138
• Molecular Formula: C30H34N2O6S2
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.19
• IUPAC Name: 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one
• SMILES: COc1ccc(OCCCN(C)CCOc2ccc3c(c2)OOC3)c(C2(SC)Sc3ccccc3N(C)C2=O)c1
• InChI: InChI=1S/C30H34N2O6S2/c1-31(15-17-35-23-11-10-21-20-37-38-27(21)19-23)14-7-16-36-26-13-12-22(34-3)18-24(26)30(39-4)29(33)32(2)25-8-5-6-9-28(25)40-30/h5-6,8-13,18-19H,7,14-17,20H2,1-4H3
• InChIKey: ZBPZEUHZYVVGOX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 69.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one?

The IUPAC name of 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one (CID 88522138) is 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one.

What is the SMILES notation for 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one?

The canonical SMILES for 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one is COc1ccc(OCCCN(C)CCOc2ccc3c(c2)OOC3)c(C2(SC)Sc3ccccc3N(C)C2=O)c1.

What is the InChIKey of 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one?

The InChIKey is ZBPZEUHZYVVGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S2/c1-31(15-17-35-23-11-10-21-20-37-38-27(21)19-23)14-7-16-36-26-13-12-22(34-3)18-24(26)30(39-4)29(33)32(2)25-8-5-6-9-28(25)40-30/h5-6,8-13,18-19H,7,14-17,20H2,1-4H3.

What are the key properties of 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one?

2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one has a molecular weight of 582.74 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 88522138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).