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

C23H20N2O4S — CID 46369333

IUPAC4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESC=Cc1ccc(CN2C(=O)N(c3cccc(OC)c3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H20N2O4S/c1-3-17-11-13-18(14-12-17)16-24-21-9-4-5-10-22(21)30(27,28)25(23(24)26)19-7-6-8-20(15-19)29-2/h3-15H,1,16H2,2H3
InChIKeyOMAQVCUNGANFDX-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.67
Rot. Bonds5

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

4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 46369333) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID46369333
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESC=Cc1ccc(CN2C(=O)N(c3cccc(OC)c3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H20N2O4S/c1-3-17-11-13-18(14-12-17)16-24-21-9-4-5-10-22(21)30(27,28)25(23(24)26)19-7-6-8-20(15-19)29-2/h3-15H,1,16H2,2H3
InChIKeyOMAQVCUNGANFDX-UHFFFAOYSA-N
XLogP4.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 46369333) is 4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is C=Cc1ccc(CN2C(=O)N(c3cccc(OC)c3)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is OMAQVCUNGANFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-3-17-11-13-18(14-12-17)16-24-21-9-4-5-10-22(21)30(27,28)25(23(24)26)19-7-6-8-20(15-19)29-2/h3-15H,1,16H2,2H3.
What are the key properties of 4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 420.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 46369333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).