3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile

C23H19N3O4S — CID 16824627

IUPAC3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile
SMILESCCOc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H19N3O4S/c1-2-30-20-12-10-19(11-13-20)26-23(27)25(16-18-7-5-6-17(14-18)15-24)21-8-3-4-9-22(21)31(26,28)29/h3-14H,2,16H2,1H3
InChIKeyDCSUIVWSZFEDTA-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.29
Rot. Bonds5

About 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile

3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile (PubChem CID 16824627) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile
PubChem CID16824627
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile
SMILESCCOc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H19N3O4S/c1-2-30-20-12-10-19(11-13-20)26-23(27)25(16-18-7-5-6-17(14-18)15-24)21-8-3-4-9-22(21)31(26,28)29/h3-14H,2,16H2,1H3
InChIKeyDCSUIVWSZFEDTA-UHFFFAOYSA-N
XLogP4.29
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile (CID 16824627) is 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile is CCOc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile?
The InChIKey is DCSUIVWSZFEDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-2-30-20-12-10-19(11-13-20)26-23(27)25(16-18-7-5-6-17(14-18)15-24)21-8-3-4-9-22(21)31(26,28)29/h3-14H,2,16H2,1H3.
What are the key properties of 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile?
3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile has a molecular weight of 433.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 16824627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).