2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione

C27H32N2O4S — CID 11260176

About 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione

2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione (PubChem CID 11260176) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
• PubChem CID: 11260176
• Molecular Formula: C27H32N2O4S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.21
• IUPAC Name: 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
• SMILES: CC(C)CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C27H32N2O4S/c1-17(2)13-15-27(16-14-18(3)4)20-10-6-5-9-19(20)24(30)23(25(27)31)26-28-21-11-7-8-12-22(21)34(32,33)29-26/h5-12,17-18,23H,13-16H2,1-4H3,(H,28,29)
• InChIKey: RMBOCIHDISEFSJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 92.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione?

The IUPAC name of 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione (CID 11260176) is 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione.

What is the SMILES notation for 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione?

The canonical SMILES for 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione is CC(C)CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)c2ccccc21.

What is the InChIKey of 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione?

The InChIKey is RMBOCIHDISEFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-17(2)13-15-27(16-14-18(3)4)20-10-6-5-9-19(20)24(30)23(25(27)31)26-28-21-11-7-8-12-22(21)34(32,33)29-26/h5-12,17-18,23H,13-16H2,1-4H3,(H,28,29).

What are the key properties of 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione?

2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione has a molecular weight of 480.63 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione is sourced from PubChem (CID 11260176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).