2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid

C25H31N5O6S — CID 67865097

IUPAC2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
SMILESCC(C)N1C(=O)c2ccccc2NS1(=O)=O.CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
InChIInChI=1S/C15H19N3O3.C10H12N2O3S/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3;1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21);3-7,11H,1-2H3
InChIKeyJCFZOEUPCWTPNQ-UHFFFAOYSA-N
MW529.62 g/mol
LogP2.84
Rot. Bonds5

About 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid

2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid (PubChem CID 67865097) has the molecular formula C25H31N5O6S and a molecular weight of 529.62 g/mol. Its IUPAC name is 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
PubChem CID67865097
Molecular FormulaC25H31N5O6S
Molecular Weight529.62 g/mol
Exact Mass529.20
IUPAC Name2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
SMILESCC(C)N1C(=O)c2ccccc2NS1(=O)=O.CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
InChIInChI=1S/C15H19N3O3.C10H12N2O3S/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3;1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21);3-7,11H,1-2H3
InChIKeyJCFZOEUPCWTPNQ-UHFFFAOYSA-N
XLogP2.84
TPSA158.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

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Imazethapyr
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2-(4-Hydroxy-5-{[(1-methyl-1-phenylethyl)amino]carbonyl}pyrimidin-2-yl)isonicotinic acid
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R-(-)-Imazethapyr
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S-(+)-Imazethapyr
CID 7020450
2-((4R)-4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-3-pyridinecarboxylic acid
CID 766748
6-(4-Oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)pyridine-3-carboxylic acid
CID 155525239
2-((4S)-4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-3-pyridinecarboxylic acid
CID 766746
2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid
CID 50961430
3-Pyridinecarboxylic acid, 5-butyl-2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-
CID 157756
3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-phenyl-
CID 157757

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid (CID 67865097) is 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid is CC(C)N1C(=O)c2ccccc2NS1(=O)=O.CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1.
What is the InChIKey of 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid?
The InChIKey is JCFZOEUPCWTPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.C10H12N2O3S/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3;1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21);3-7,11H,1-2H3.
What are the key properties of 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid?
2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid has a molecular weight of 529.62 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 67865097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).