1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one

C20H21IN2O4S — CID 163473656

About 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one

1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one (PubChem CID 163473656) has the molecular formula C20H21IN2O4S and a molecular weight of 512.37 g/mol. Its IUPAC name is 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one.

Molecular Properties

• Compound Name: 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one
• PubChem CID: 163473656
• Molecular Formula: C20H21IN2O4S
• Molecular Weight: 512.37 g/mol
• Exact Mass: 512.03
• IUPAC Name: 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one
• SMILES: COCCC(CCC(=O)C1=NS(=O)(=O)c2cc(I)ccc2N1)c1ccccc1
• InChI: InChI=1S/C20H21IN2O4S/c1-27-12-11-15(14-5-3-2-4-6-14)7-10-18(24)20-22-17-9-8-16(21)13-19(17)28(25,26)23-20/h2-6,8-9,13,15H,7,10-12H2,1H3,(H,22,23)
• InChIKey: ICLZALGDEVZIAJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 84.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.37
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one?

The IUPAC name of 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one (CID 163473656) is 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one.

What is the SMILES notation for 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one?

The canonical SMILES for 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one is COCCC(CCC(=O)C1=NS(=O)(=O)c2cc(I)ccc2N1)c1ccccc1.

What is the InChIKey of 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one?

The InChIKey is ICLZALGDEVZIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2O4S/c1-27-12-11-15(14-5-3-2-4-6-14)7-10-18(24)20-22-17-9-8-16(21)13-19(17)28(25,26)23-20/h2-6,8-9,13,15H,7,10-12H2,1H3,(H,22,23).

What are the key properties of 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one?

1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one has a molecular weight of 512.37 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one is sourced from PubChem (CID 163473656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).