3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C17H16N2O4S — CID 52918808

IUPAC3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOc1ccc(/C=C/C2=NS(=O)(=O)c3ccccc3N2)cc1OC
InChIInChI=1S/C17H16N2O4S/c1-22-14-9-7-12(11-15(14)23-2)8-10-17-18-13-5-3-4-6-16(13)24(20,21)19-17/h3-11H,1-2H3,(H,18,19)/b10-8+
InChIKeyQYVPVGDHCYFBLP-CSKARUKUSA-N
MW344.39 g/mol
LogP2.93
Rot. Bonds4

About 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 52918808) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID52918808
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOc1ccc(/C=C/C2=NS(=O)(=O)c3ccccc3N2)cc1OC
InChIInChI=1S/C17H16N2O4S/c1-22-14-9-7-12(11-15(14)23-2)8-10-17-18-13-5-3-4-6-16(13)24(20,21)19-17/h3-11H,1-2H3,(H,18,19)/b10-8+
InChIKeyQYVPVGDHCYFBLP-CSKARUKUSA-N
XLogP2.93
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 132591524
2,3-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinoxaline
CID 5475836
2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
CID 54188462
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22588971
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
2-[2-(3,4-dimethoxyphenyl)ethenyl]aniline
CID 71418980
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-trimethylstannane
CID 10806085
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one
CID 135590303
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 169443474

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 52918808) is 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is COc1ccc(/C=C/C2=NS(=O)(=O)c3ccccc3N2)cc1OC.
What is the InChIKey of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is QYVPVGDHCYFBLP-CSKARUKUSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-22-14-9-7-12(11-15(14)23-2)8-10-17-18-13-5-3-4-6-16(13)24(20,21)19-17/h3-11H,1-2H3,(H,18,19)/b10-8+.
What are the key properties of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 344.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 52918808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).