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

C23H22N2O3S — CID 22589285

IUPAC2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1cccc(N2C(=O)N(Cc3ccccc3C)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C23H22N2O3S/c1-3-18-10-8-12-20(15-18)25-23(26)24(16-19-11-5-4-9-17(19)2)21-13-6-7-14-22(21)29(25,27)28/h4-15H,3,16H2,1-2H3
InChIKeyYCGFVOLWKPVXBV-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.89
Rot. Bonds4

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

2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 22589285) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID22589285
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1cccc(N2C(=O)N(Cc3ccccc3C)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C23H22N2O3S/c1-3-18-10-8-12-20(15-18)25-23(26)24(16-19-11-5-4-9-17(19)2)21-13-6-7-14-22(21)29(25,27)28/h4-15H,3,16H2,1-2H3
InChIKeyYCGFVOLWKPVXBV-UHFFFAOYSA-N
XLogP4.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 22589285) is 2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCc1cccc(N2C(=O)N(Cc3ccccc3C)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is YCGFVOLWKPVXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-3-18-10-8-12-20(15-18)25-23(26)24(16-19-11-5-4-9-17(19)2)21-13-6-7-14-22(21)29(25,27)28/h4-15H,3,16H2,1-2H3.
What are the key properties of 2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 406.51 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 22589285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).