4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C24H19FN4O6S — CID 95921477

IUPAC4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(-c2noc(CN3C(=O)N(c4ccc(F)cc4)S(=O)(=O)c4ccccc43)n2)c1OC
InChIInChI=1S/C24H19FN4O6S/c1-33-19-8-5-6-17(22(19)34-2)23-26-21(35-27-23)14-28-18-7-3-4-9-20(18)36(31,32)29(24(28)30)16-12-10-15(25)11-13-16/h3-13H,14H2,1-2H3
InChIKeyHFMUIOMYWDGDFM-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.23
Rot. Bonds6

About 4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 95921477) has the molecular formula C24H19FN4O6S and a molecular weight of 510.50 g/mol. Its IUPAC name is 4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID95921477
Molecular FormulaC24H19FN4O6S
Molecular Weight510.50 g/mol
Exact Mass510.10
IUPAC Name4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(-c2noc(CN3C(=O)N(c4ccc(F)cc4)S(=O)(=O)c4ccccc43)n2)c1OC
InChIInChI=1S/C24H19FN4O6S/c1-33-19-8-5-6-17(22(19)34-2)23-26-21(35-27-23)14-28-18-7-3-4-9-20(18)36(31,32)29(24(28)30)16-12-10-15(25)11-13-16/h3-13H,14H2,1-2H3
InChIKeyHFMUIOMYWDGDFM-UHFFFAOYSA-N
XLogP4.23
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921899
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 27445068
2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854330
4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 90021655
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 18136323
2-(4-ethylphenyl)-4-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7470827
2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921449
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 17446085
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
CID 53101118
4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 43018907
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721987

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 95921477) is 4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1cccc(-c2noc(CN3C(=O)N(c4ccc(F)cc4)S(=O)(=O)c4ccccc43)n2)c1OC.
What is the InChIKey of 4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is HFMUIOMYWDGDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O6S/c1-33-19-8-5-6-17(22(19)34-2)23-26-21(35-27-23)14-28-18-7-3-4-9-20(18)36(31,32)29(24(28)30)16-12-10-15(25)11-13-16/h3-13H,14H2,1-2H3.
What are the key properties of 4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 510.50 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 95921477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).