6-fluoro-1,3-benzothiazole-7-carboxylic acid

C8H4FNO2S — CID 175987491

IUPAC6-fluoro-1,3-benzothiazole-7-carboxylic acid
SMILESO=C(O)c1c(F)ccc2ncsc12
InChIInChI=1S/C8H4FNO2S/c9-4-1-2-5-7(13-3-10-5)6(4)8(11)12/h1-3H,(H,11,12)
InChIKeySTVIYZADLMIQFL-UHFFFAOYSA-N
MW197.19 g/mol
LogP2.13
Rot. Bonds1

About 6-fluoro-1,3-benzothiazole-7-carboxylic acid

6-fluoro-1,3-benzothiazole-7-carboxylic acid (PubChem CID 175987491) has the molecular formula C8H4FNO2S and a molecular weight of 197.19 g/mol. Its IUPAC name is 6-fluoro-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1,3-benzothiazole-7-carboxylic acid
PubChem CID175987491
Molecular FormulaC8H4FNO2S
Molecular Weight197.19 g/mol
Exact Mass196.99
IUPAC Name6-fluoro-1,3-benzothiazole-7-carboxylic acid
SMILESO=C(O)c1c(F)ccc2ncsc12
InChIInChI=1S/C8H4FNO2S/c9-4-1-2-5-7(13-3-10-5)6(4)8(11)12/h1-3H,(H,11,12)
InChIKeySTVIYZADLMIQFL-UHFFFAOYSA-N
XLogP2.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,3-benzothiazole-7-carboxylic acid?
The IUPAC name of 6-fluoro-1,3-benzothiazole-7-carboxylic acid (CID 175987491) is 6-fluoro-1,3-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 6-fluoro-1,3-benzothiazole-7-carboxylic acid?
The canonical SMILES for 6-fluoro-1,3-benzothiazole-7-carboxylic acid is O=C(O)c1c(F)ccc2ncsc12.
What is the InChIKey of 6-fluoro-1,3-benzothiazole-7-carboxylic acid?
The InChIKey is STVIYZADLMIQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO2S/c9-4-1-2-5-7(13-3-10-5)6(4)8(11)12/h1-3H,(H,11,12).
What are the key properties of 6-fluoro-1,3-benzothiazole-7-carboxylic acid?
6-fluoro-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 175987491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).