1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

C22H19F3N4O6S — CID 118092088

IUPAC1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)N(C)S(=O)(=O)N4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O6S/c1-12-13(5-4-6-16(12)22(23,24)25)10-29-19(30)15(20(31)32)11-28(21(29)33)14-7-8-17-18(9-14)27(3)36(34,35)26(17)2/h4-9,11H,10H2,1-3H3,(H,31,32)
InChIKeyWENXSFWULKEAGJ-UHFFFAOYSA-N
MW524.48 g/mol
LogP2.20
Rot. Bonds4

About 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118092088) has the molecular formula C22H19F3N4O6S and a molecular weight of 524.48 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118092088
Molecular FormulaC22H19F3N4O6S
Molecular Weight524.48 g/mol
Exact Mass524.10
IUPAC Name1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)N(C)S(=O)(=O)N4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O6S/c1-12-13(5-4-6-16(12)22(23,24)25)10-29-19(30)15(20(31)32)11-28(21(29)33)14-7-8-17-18(9-14)27(3)36(34,35)26(17)2/h4-9,11H,10H2,1-3H3,(H,31,32)
InChIKeyWENXSFWULKEAGJ-UHFFFAOYSA-N
XLogP2.20
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 118092088) is 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)N(C)S(=O)(=O)N4C)c2=O)cccc1C(F)(F)F.
What is the InChIKey of 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is WENXSFWULKEAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O6S/c1-12-13(5-4-6-16(12)22(23,24)25)10-29-19(30)15(20(31)32)11-28(21(29)33)14-7-8-17-18(9-14)27(3)36(34,35)26(17)2/h4-9,11H,10H2,1-3H3,(H,31,32).
What are the key properties of 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 524.48 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118092088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).