6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid

C8H8FNO2S — CID 105453379

IUPAC6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(s1)CC(F)CC2
InChIInChI=1S/C8H8FNO2S/c9-4-1-2-5-6(3-4)13-7(10-5)8(11)12/h4H,1-3H2,(H,11,12)
InChIKeyFWQUGWXLAHYELE-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.67
Rot. Bonds1

About 6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid

6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid (PubChem CID 105453379) has the molecular formula C8H8FNO2S and a molecular weight of 201.22 g/mol. Its IUPAC name is 6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
PubChem CID105453379
Molecular FormulaC8H8FNO2S
Molecular Weight201.22 g/mol
Exact Mass201.03
IUPAC Name6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(s1)CC(F)CC2
InChIInChI=1S/C8H8FNO2S/c9-4-1-2-5-6(3-4)13-7(10-5)8(11)12/h4H,1-3H2,(H,11,12)
InChIKeyFWQUGWXLAHYELE-UHFFFAOYSA-N
XLogP1.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of 6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid (CID 105453379) is 6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for 6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid is O=C(O)c1nc2c(s1)CC(F)CC2.
What is the InChIKey of 6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is FWQUGWXLAHYELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO2S/c9-4-1-2-5-6(3-4)13-7(10-5)8(11)12/h4H,1-3H2,(H,11,12).
What are the key properties of 6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 105453379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).