4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C22H19FN2O5S — CID 46507489

IUPAC4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(N2C(=O)N(Cc3ccc(OC)c(F)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C22H19FN2O5S/c1-29-17-7-5-6-16(13-17)25-22(26)24(14-15-10-11-20(30-2)18(23)12-15)19-8-3-4-9-21(19)31(25,27)28/h3-13H,14H2,1-2H3
InChIKeySWCAXZSAEBVGII-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.18
Rot. Bonds5

About 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 46507489) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID46507489
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(N2C(=O)N(Cc3ccc(OC)c(F)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C22H19FN2O5S/c1-29-17-7-5-6-16(13-17)25-22(26)24(14-15-10-11-20(30-2)18(23)12-15)19-8-3-4-9-21(19)31(25,27)28/h3-13H,14H2,1-2H3
InChIKeySWCAXZSAEBVGII-UHFFFAOYSA-N
XLogP4.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 46507489) is 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1cccc(N2C(=O)N(Cc3ccc(OC)c(F)c3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is SWCAXZSAEBVGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-29-17-7-5-6-16(13-17)25-22(26)24(14-15-10-11-20(30-2)18(23)12-15)19-8-3-4-9-21(19)31(25,27)28/h3-13H,14H2,1-2H3.
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 442.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 46507489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).