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

C24H22N2O3S — CID 7470830

IUPAC4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESC=Cc1ccc(CN2C(=O)N(c3ccc(CC)cc3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H22N2O3S/c1-3-18-9-11-20(12-10-18)17-25-22-7-5-6-8-23(22)30(28,29)26(24(25)27)21-15-13-19(4-2)14-16-21/h3,5-16H,1,4,17H2,2H3
InChIKeyXJZBBPXMIJJFTC-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.23
Rot. Bonds5

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

4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 7470830) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID7470830
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESC=Cc1ccc(CN2C(=O)N(c3ccc(CC)cc3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H22N2O3S/c1-3-18-9-11-20(12-10-18)17-25-22-7-5-6-8-23(22)30(28,29)26(24(25)27)21-15-13-19(4-2)14-16-21/h3,5-16H,1,4,17H2,2H3
InChIKeyXJZBBPXMIJJFTC-UHFFFAOYSA-N
XLogP5.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 7470830) is 4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is C=Cc1ccc(CN2C(=O)N(c3ccc(CC)cc3)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is XJZBBPXMIJJFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-3-18-9-11-20(12-10-18)17-25-22-7-5-6-8-23(22)30(28,29)26(24(25)27)21-15-13-19(4-2)14-16-21/h3,5-16H,1,4,17H2,2H3.
What are the key properties of 4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 418.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 7470830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).