5-fluoro-1,2-benzothiazole-3-carboxylic acid

C8H4FNO2S — CID 53212774

IUPAC5-fluoro-1,2-benzothiazole-3-carboxylic acid
SMILESO=C(O)c1nsc2ccc(F)cc12
InChIInChI=1S/C8H4FNO2S/c9-4-1-2-6-5(3-4)7(8(11)12)10-13-6/h1-3H,(H,11,12)
InChIKeyKUYGUPNILJQMEC-UHFFFAOYSA-N
MW197.19 g/mol
LogP2.13
Rot. Bonds1

About 5-fluoro-1,2-benzothiazole-3-carboxylic acid

5-fluoro-1,2-benzothiazole-3-carboxylic acid (PubChem CID 53212774) has the molecular formula C8H4FNO2S and a molecular weight of 197.19 g/mol. Its IUPAC name is 5-fluoro-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1,2-benzothiazole-3-carboxylic acid
PubChem CID53212774
Molecular FormulaC8H4FNO2S
Molecular Weight197.19 g/mol
Exact Mass196.99
IUPAC Name5-fluoro-1,2-benzothiazole-3-carboxylic acid
SMILESO=C(O)c1nsc2ccc(F)cc12
InChIInChI=1S/C8H4FNO2S/c9-4-1-2-6-5(3-4)7(8(11)12)10-13-6/h1-3H,(H,11,12)
InChIKeyKUYGUPNILJQMEC-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 5-fluoro-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 5-fluoro-1,2-benzothiazole-3-carboxylic acid (CID 53212774) is 5-fluoro-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1,2-benzothiazole-3-carboxylic acid is O=C(O)c1nsc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is KUYGUPNILJQMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO2S/c9-4-1-2-6-5(3-4)7(8(11)12)10-13-6/h1-3H,(H,11,12).
What are the key properties of 5-fluoro-1,2-benzothiazole-3-carboxylic acid?
5-fluoro-1,2-benzothiazole-3-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 5-fluoro-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 53212774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).