4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one

C22H19F2N3O4S — CID 90022621

IUPAC4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one
SMILESCOc1cc(F)c(CN2C(=O)N(c3cnc(OC)c(OC)c3)Sc3ccccc32)c(F)c1
InChIInChI=1S/C22H19F2N3O4S/c1-29-14-9-16(23)15(17(24)10-14)12-26-18-6-4-5-7-20(18)32-27(22(26)28)13-8-19(30-2)21(31-3)25-11-13/h4-11H,12H2,1-3H3
InChIKeyDVMZATNQVTWUDJ-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.04
Rot. Bonds6

About 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one

4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one (PubChem CID 90022621) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one
PubChem CID90022621
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one
SMILESCOc1cc(F)c(CN2C(=O)N(c3cnc(OC)c(OC)c3)Sc3ccccc32)c(F)c1
InChIInChI=1S/C22H19F2N3O4S/c1-29-14-9-16(23)15(17(24)10-14)12-26-18-6-4-5-7-20(18)32-27(22(26)28)13-8-19(30-2)21(31-3)25-11-13/h4-11H,12H2,1-3H3
InChIKeyDVMZATNQVTWUDJ-UHFFFAOYSA-N
XLogP5.04
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one (CID 90022621) is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one is COc1cc(F)c(CN2C(=O)N(c3cnc(OC)c(OC)c3)Sc3ccccc32)c(F)c1.
What is the InChIKey of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one?
The InChIKey is DVMZATNQVTWUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c1-29-14-9-16(23)15(17(24)10-14)12-26-18-6-4-5-7-20(18)32-27(22(26)28)13-8-19(30-2)21(31-3)25-11-13/h4-11H,12H2,1-3H3.
What are the key properties of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one?
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one has a molecular weight of 459.47 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90022621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).