5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid

C9H8FNO2S — CID 153359322

IUPAC5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCN1Cc2cc(F)c(C(=O)O)cc2S1
InChIInChI=1S/C9H8FNO2S/c1-11-4-5-2-7(10)6(9(12)13)3-8(5)14-11/h2-3H,4H2,1H3,(H,12,13)
InChIKeyVVBRJKLDARSRFM-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.98
Rot. Bonds1

About 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid

5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid (PubChem CID 153359322) has the molecular formula C9H8FNO2S and a molecular weight of 213.23 g/mol. Its IUPAC name is 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid
PubChem CID153359322
Molecular FormulaC9H8FNO2S
Molecular Weight213.23 g/mol
Exact Mass213.03
IUPAC Name5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCN1Cc2cc(F)c(C(=O)O)cc2S1
InChIInChI=1S/C9H8FNO2S/c1-11-4-5-2-7(10)6(9(12)13)3-8(5)14-11/h2-3H,4H2,1H3,(H,12,13)
InChIKeyVVBRJKLDARSRFM-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid (CID 153359322) is 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid is CN1Cc2cc(F)c(C(=O)O)cc2S1.
What is the InChIKey of 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is VVBRJKLDARSRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2S/c1-11-4-5-2-7(10)6(9(12)13)3-8(5)14-11/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid?
5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 153359322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).