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

C10H8FNO2S — CID 79819155

IUPAC3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
SMILESO=C(O)C(F)Cc1nc2ccccc2s1
InChIInChI=1S/C10H8FNO2S/c11-6(10(13)14)5-9-12-7-3-1-2-4-8(7)15-9/h1-4,6H,5H2,(H,13,14)
InChIKeyPCIPKTREPXKBHX-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.26
Rot. Bonds3

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

3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid (PubChem CID 79819155) has the molecular formula C10H8FNO2S and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
PubChem CID79819155
Molecular FormulaC10H8FNO2S
Molecular Weight225.24 g/mol
Exact Mass225.03
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
SMILESO=C(O)C(F)Cc1nc2ccccc2s1
InChIInChI=1S/C10H8FNO2S/c11-6(10(13)14)5-9-12-7-3-1-2-4-8(7)15-9/h1-4,6H,5H2,(H,13,14)
InChIKeyPCIPKTREPXKBHX-UHFFFAOYSA-N
XLogP2.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid
CID 104631534
4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid
CID 104680893
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
3-(1,3-benzothiazol-2-yl)-2-(3-fluorophenyl)propanoic acid
CID 104631531
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid
CID 104631530
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
CID 79819003

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid (CID 79819155) is 3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid is O=C(O)C(F)Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid?
The InChIKey is PCIPKTREPXKBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2S/c11-6(10(13)14)5-9-12-7-3-1-2-4-8(7)15-9/h1-4,6H,5H2,(H,13,14).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid?
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid has a molecular weight of 225.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid is sourced from PubChem (CID 79819155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).