2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C22H19FN2O3S — CID 18591959

IUPAC2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)c1C
InChIInChI=1S/C22H19FN2O3S/c1-15-8-7-12-19(16(15)2)25-22(26)24(14-17-9-3-4-10-18(17)23)20-11-5-6-13-21(20)29(25,27)28/h3-13H,14H2,1-2H3
InChIKeyFZJMKGJMEKUPBK-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.78
Rot. Bonds3

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

2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 18591959) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID18591959
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)c1C
InChIInChI=1S/C22H19FN2O3S/c1-15-8-7-12-19(16(15)2)25-22(26)24(14-17-9-3-4-10-18(17)23)20-11-5-6-13-21(20)29(25,27)28/h3-13H,14H2,1-2H3
InChIKeyFZJMKGJMEKUPBK-UHFFFAOYSA-N
XLogP4.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 18591959) is 2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1cccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is FZJMKGJMEKUPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-15-8-7-12-19(16(15)2)25-22(26)24(14-17-9-3-4-10-18(17)23)20-11-5-6-13-21(20)29(25,27)28/h3-13H,14H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 410.47 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 18591959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).