4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid

C13H14N2O5S — CID 91206594

IUPAC4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid
SMILESC=C(C)CN1C(=O)N(C)c2ccc(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C13H14N2O5S/c1-8(2)7-15-13(18)14(3)10-5-4-9(12(16)17)6-11(10)21(15,19)20/h4-6H,1,7H2,2-3H3,(H,16,17)
InChIKeyDAEZGAVNWZLZMT-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.52
Rot. Bonds3

About 4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid

4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid (PubChem CID 91206594) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid
PubChem CID91206594
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid
SMILESC=C(C)CN1C(=O)N(C)c2ccc(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C13H14N2O5S/c1-8(2)7-15-13(18)14(3)10-5-4-9(12(16)17)6-11(10)21(15,19)20/h4-6H,1,7H2,2-3H3,(H,16,17)
InChIKeyDAEZGAVNWZLZMT-UHFFFAOYSA-N
XLogP1.52
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methyl]-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid
CID 90783130
2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604
2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 166370281
1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid
CID 102711163
2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 62641279
1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid
CID 115578177
1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid
CID 43552521
2-benzyl-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 10185155
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,1,3-trioxo-1lambda6,2,4-benzothiadiazine-7-carboxamide
CID 10144202
tert-butyl 4-[[7-[(3-methoxyphenyl)methylcarbamoyl]-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl]methyl]benzoate
CID 10209914
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 10185868
1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid
CID 117030638

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
The IUPAC name of 4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid (CID 91206594) is 4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
The canonical SMILES for 4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid is C=C(C)CN1C(=O)N(C)c2ccc(C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
The InChIKey is DAEZGAVNWZLZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8(2)7-15-13(18)14(3)10-5-4-9(12(16)17)6-11(10)21(15,19)20/h4-6H,1,7H2,2-3H3,(H,16,17).
What are the key properties of 4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid is sourced from PubChem (CID 91206594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).