4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid

C11H9F2NO2S — CID 83854965

IUPAC4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
SMILESO=C(O)CCC(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C11H9F2NO2S/c12-11(13,6-5-9(15)16)10-14-7-3-1-2-4-8(7)17-10/h1-4H,5-6H2,(H,15,16)
InChIKeyTXOSLYCIKKHIMR-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.25
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid

4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid (PubChem CID 83854965) has the molecular formula C11H9F2NO2S and a molecular weight of 257.26 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
PubChem CID83854965
Molecular FormulaC11H9F2NO2S
Molecular Weight257.26 g/mol
Exact Mass257.03
IUPAC Name4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
SMILESO=C(O)CCC(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C11H9F2NO2S/c12-11(13,6-5-9(15)16)10-14-7-3-1-2-4-8(7)17-10/h1-4H,5-6H2,(H,15,16)
InChIKeyTXOSLYCIKKHIMR-UHFFFAOYSA-N
XLogP3.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
CID 91100037
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
CID 120515969
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]-cyclopropylamino]acetic acid
CID 120517678
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid (CID 83854965) is 4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid is O=C(O)CCC(F)(F)c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid?
The InChIKey is TXOSLYCIKKHIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2S/c12-11(13,6-5-9(15)16)10-14-7-3-1-2-4-8(7)17-10/h1-4H,5-6H2,(H,15,16).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid?
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid has a molecular weight of 257.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid is sourced from PubChem (CID 83854965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).