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

C9H5F2NO2S2 — CID 81218211

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Sc1nc2ccccc2s1
InChIInChI=1S/C9H5F2NO2S2/c10-9(11,7(13)14)16-8-12-5-3-1-2-4-6(5)15-8/h1-4H,(H,13,14)
InChIKeySGLIQXNPAKAZMY-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.07
Rot. Bonds3

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

2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid (PubChem CID 81218211) has the molecular formula C9H5F2NO2S2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
PubChem CID81218211
Molecular FormulaC9H5F2NO2S2
Molecular Weight261.27 g/mol
Exact Mass260.97
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Sc1nc2ccccc2s1
InChIInChI=1S/C9H5F2NO2S2/c10-9(11,7(13)14)16-8-12-5-3-1-2-4-6(5)15-8/h1-4H,(H,13,14)
InChIKeySGLIQXNPAKAZMY-UHFFFAOYSA-N
XLogP3.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid
CID 67932974
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
CID 143618204
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818
N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide
CID 78152122
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
CID 73427431
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid (CID 81218211) is 2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)Sc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid?
The InChIKey is SGLIQXNPAKAZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO2S2/c10-9(11,7(13)14)16-8-12-5-3-1-2-4-6(5)15-8/h1-4H,(H,13,14).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid?
2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid has a molecular weight of 261.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 81218211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).