4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid

C12H5NO4S — CID 11010697

IUPAC4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(s1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H5NO4S/c14-8-5-3-1-2-4-6(5)9(15)10-7(8)13-11(18-10)12(16)17/h1-4H,(H,16,17)
InChIKeyLGXLYWWWVDMAJL-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.62
Rot. Bonds1

About 4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid

4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid (PubChem CID 11010697) has the molecular formula C12H5NO4S and a molecular weight of 259.24 g/mol. Its IUPAC name is 4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid
PubChem CID11010697
Molecular FormulaC12H5NO4S
Molecular Weight259.24 g/mol
Exact Mass258.99
IUPAC Name4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(s1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H5NO4S/c14-8-5-3-1-2-4-6(5)9(15)10-7(8)13-11(18-10)12(16)17/h1-4H,(H,16,17)
InChIKeyLGXLYWWWVDMAJL-UHFFFAOYSA-N
XLogP1.62
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-naphthalen-1-yl-1,3-thiazole-2-carboxylic acid
CID 59337820
2-(furan-2-yl)benzo[f][1,3]benzothiazole-4,9-dione
CID 10446437
5-ethyl-4-phenyl-1,3-thiazole-2-carboxylic acid
CID 67425132
2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione
CID 21184398
N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide
CID 163215792
anthracene-9,10-dione;phthalic acid
CID 158904853
benzo[f][2,1,3]benzothiadiazole-4,9-dione
CID 5257611
5-(furan-2-yl)-4-methyl-1,3-thiazole-2-carboxylic acid
CID 82126671
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
anthracene-9,10-dione;carbamic acid
CID 70556478
5-(2-fluorophenyl)-1,3-thiazole-2-carboxylic acid
CID 53418236
5-methyl-4-(4-methylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79023710

Frequently Asked Questions

What is the IUPAC name of 4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid?
The IUPAC name of 4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid (CID 11010697) is 4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid.
What is the SMILES notation for 4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid?
The canonical SMILES for 4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid is O=C(O)c1nc2c(s1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid?
The InChIKey is LGXLYWWWVDMAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5NO4S/c14-8-5-3-1-2-4-6(5)9(15)10-7(8)13-11(18-10)12(16)17/h1-4H,(H,16,17).
What are the key properties of 4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid?
4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid has a molecular weight of 259.24 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dioxobenzo[f][1,3]benzothiazole-2-carboxylic acid is sourced from PubChem (CID 11010697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).