3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one

C21H20IN3O4S — CID 135424720

About 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one (PubChem CID 135424720) has the molecular formula C21H20IN3O4S and a molecular weight of 537.38 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one.

Molecular Properties

• Compound Name: 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one
• PubChem CID: 135424720
• Molecular Formula: C21H20IN3O4S
• Molecular Weight: 537.38 g/mol
• Exact Mass: 537.02
• IUPAC Name: 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one
• SMILES: CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(I)ccc21
• InChI: InChI=1S/C21H20IN3O4S/c1-12(2)9-10-25-16-8-7-13(22)11-14(16)19(26)18(21(25)27)20-23-15-5-3-4-6-17(15)30(28,29)24-20/h3-8,11-12,26H,9-10H2,1-2H3,(H,23,24)
• InChIKey: LPCUJXQYRGLQFI-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 100.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.38
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one?

The IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one (CID 135424720) is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one.

What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one?

The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one is CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(I)ccc21.

What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one?

The InChIKey is LPCUJXQYRGLQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN3O4S/c1-12(2)9-10-25-16-8-7-13(22)11-14(16)19(26)18(21(25)27)20-23-15-5-3-4-6-17(15)30(28,29)24-20/h3-8,11-12,26H,9-10H2,1-2H3,(H,23,24).

What are the key properties of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one?

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one has a molecular weight of 537.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-iodo-1-(3-methylbutyl)quinolin-2-one is sourced from PubChem (CID 135424720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).