2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid

C9H5F2NO2S — CID 71758128

IUPAC2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C9H5F2NO2S/c10-9(11,8(13)14)7-12-5-3-1-2-4-6(5)15-7/h1-4H,(H,13,14)
InChIKeyDGJHHJIQYJOCRB-UHFFFAOYSA-N
MW229.21 g/mol
LogP2.47
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid

2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid (PubChem CID 71758128) has the molecular formula C9H5F2NO2S and a molecular weight of 229.21 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
PubChem CID71758128
Molecular FormulaC9H5F2NO2S
Molecular Weight229.21 g/mol
Exact Mass229.00
IUPAC Name2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C9H5F2NO2S/c10-9(11,8(13)14)7-12-5-3-1-2-4-6(5)15-7/h1-4H,(H,13,14)
InChIKeyDGJHHJIQYJOCRB-UHFFFAOYSA-N
XLogP2.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
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2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
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2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
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3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
CID 91100037
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
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3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
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(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid (CID 71758128) is 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid?
The InChIKey is DGJHHJIQYJOCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO2S/c10-9(11,8(13)14)7-12-5-3-1-2-4-6(5)15-7/h1-4H,(H,13,14).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid?
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid has a molecular weight of 229.21 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid is sourced from PubChem (CID 71758128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).