7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid

C8H7F2NO2S — CID 84724442

IUPAC7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(s1)C(F)(F)CCC2
InChIInChI=1S/C8H7F2NO2S/c9-8(10)3-1-2-4-5(8)14-6(11-4)7(12)13/h1-3H2,(H,12,13)
InChIKeyHLJIXJIEALUORJ-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.27
Rot. Bonds1

About 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid

7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid (PubChem CID 84724442) has the molecular formula C8H7F2NO2S and a molecular weight of 219.21 g/mol. Its IUPAC name is 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid
PubChem CID84724442
Molecular FormulaC8H7F2NO2S
Molecular Weight219.21 g/mol
Exact Mass219.02
IUPAC Name7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(s1)C(F)(F)CCC2
InChIInChI=1S/C8H7F2NO2S/c9-8(10)3-1-2-4-5(8)14-6(11-4)7(12)13/h1-3H2,(H,12,13)
InChIKeyHLJIXJIEALUORJ-UHFFFAOYSA-N
XLogP2.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid (CID 84724442) is 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid is O=C(O)c1nc2c(s1)C(F)(F)CCC2.
What is the InChIKey of 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is HLJIXJIEALUORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2S/c9-8(10)3-1-2-4-5(8)14-6(11-4)7(12)13/h1-3H2,(H,12,13).
What are the key properties of 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid?
7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid has a molecular weight of 219.21 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 84724442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).