3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid

C8H7NO4S2 — CID 3149145

IUPAC3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
SMILESCn1c(=O)sc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C8H7NO4S2/c1-9-6-3-2-5(15(11,12)13)4-7(6)14-8(9)10/h2-4H,1H3,(H,11,12,13)
InChIKeyRROZBAILKNTMCP-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.85
Rot. Bonds1

About 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid

3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid (PubChem CID 3149145) has the molecular formula C8H7NO4S2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
PubChem CID3149145
Molecular FormulaC8H7NO4S2
Molecular Weight245.28 g/mol
Exact Mass244.98
IUPAC Name3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
SMILESCn1c(=O)sc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C8H7NO4S2/c1-9-6-3-2-5(15(11,12)13)4-7(6)14-8(9)10/h2-4H,1H3,(H,11,12,13)
InChIKeyRROZBAILKNTMCP-UHFFFAOYSA-N
XLogP0.85
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride
CID 4912760
ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
CID 100717872
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078
N-(3-acetylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53075004
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719065
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 100718837
1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 132771327
N-(3-methoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53074945
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718194
N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106163
N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719054
methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100718289

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid (CID 3149145) is 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid is Cn1c(=O)sc2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is RROZBAILKNTMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S2/c1-9-6-3-2-5(15(11,12)13)4-7(6)14-8(9)10/h2-4H,1H3,(H,11,12,13).
What are the key properties of 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid?
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 245.28 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 3149145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).