4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid

C13H10N2O4S — CID 146719584

IUPAC4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid
SMILESC=C1Nc2cc(C(=O)O)ccc2S(=O)(=O)n2cccc21
InChIInChI=1S/C13H10N2O4S/c1-8-11-3-2-6-15(11)20(18,19)12-5-4-9(13(16)17)7-10(12)14-8/h2-7,14H,1H2,(H,16,17)
InChIKeyREQJEXWUPKHOPZ-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.82
Rot. Bonds1

About 4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid

4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid (PubChem CID 146719584) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid.

Molecular Properties

Compound Name4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid
PubChem CID146719584
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid
SMILESC=C1Nc2cc(C(=O)O)ccc2S(=O)(=O)n2cccc21
InChIInChI=1S/C13H10N2O4S/c1-8-11-3-2-6-15(11)20(18,19)12-5-4-9(13(16)17)7-10(12)14-8/h2-7,14H,1H2,(H,16,17)
InChIKeyREQJEXWUPKHOPZ-UHFFFAOYSA-N
XLogP1.82
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid with MolForge

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Related Compounds

N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 154613111
1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid
CID 83825577
3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096352
1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096257
benzene;3,4-dihydroxybenzoic acid
CID 175073097
1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid
CID 153299060
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
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
11H-benzo[b][1]benzazepine-2-carboxylic acid
CID 71045756
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid?
The IUPAC name of 4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid (CID 146719584) is 4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid.
What is the SMILES notation for 4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid?
The canonical SMILES for 4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid is C=C1Nc2cc(C(=O)O)ccc2S(=O)(=O)n2cccc21.
What is the InChIKey of 4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid?
The InChIKey is REQJEXWUPKHOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-8-11-3-2-6-15(11)20(18,19)12-5-4-9(13(16)17)7-10(12)14-8/h2-7,14H,1H2,(H,16,17).
What are the key properties of 4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid?
4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid is sourced from PubChem (CID 146719584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).