4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one

C24H17F2N3O2S — CID 90022561

IUPAC4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2cc(=O)[nH]c3ccccc23)Sc2ccccc2N1Cc1c(F)cccc1F
InChIInChI=1S/C24H17F2N3O2S/c25-18-7-5-8-19(26)17(18)14-28-21-10-3-4-11-22(21)32-29(24(28)31)13-15-12-23(30)27-20-9-2-1-6-16(15)20/h1-12H,13-14H2,(H,27,30)
InChIKeyDCLPFSXGDFAPHY-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.46
Rot. Bonds4

About 4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one

4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one (PubChem CID 90022561) has the molecular formula C24H17F2N3O2S and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one
PubChem CID90022561
Molecular FormulaC24H17F2N3O2S
Molecular Weight449.48 g/mol
Exact Mass449.10
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2cc(=O)[nH]c3ccccc23)Sc2ccccc2N1Cc1c(F)cccc1F
InChIInChI=1S/C24H17F2N3O2S/c25-18-7-5-8-19(26)17(18)14-28-21-10-3-4-11-22(21)32-29(24(28)31)13-15-12-23(30)27-20-9-2-1-6-16(15)20/h1-12H,13-14H2,(H,27,30)
InChIKeyDCLPFSXGDFAPHY-UHFFFAOYSA-N
XLogP5.46
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one (CID 90022561) is 4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one is O=C1N(Cc2cc(=O)[nH]c3ccccc23)Sc2ccccc2N1Cc1c(F)cccc1F.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one?
The InChIKey is DCLPFSXGDFAPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O2S/c25-18-7-5-8-19(26)17(18)14-28-21-10-3-4-11-22(21)32-29(24(28)31)13-15-12-23(30)27-20-9-2-1-6-16(15)20/h1-12H,13-14H2,(H,27,30).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one?
4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one has a molecular weight of 449.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90022561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).