2-(1,3-benzothiazol-4-yloxy)propanoic acid

C10H9NO3S — CID 82190108

IUPAC2-(1,3-benzothiazol-4-yloxy)propanoic acid
SMILESCC(Oc1cccc2scnc12)C(=O)O
InChIInChI=1S/C10H9NO3S/c1-6(10(12)13)14-7-3-2-4-8-9(7)11-5-15-8/h2-6H,1H3,(H,12,13)
InChIKeyKJCBQLXDHDMYJU-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.15
Rot. Bonds3

About 2-(1,3-benzothiazol-4-yloxy)propanoic acid

2-(1,3-benzothiazol-4-yloxy)propanoic acid (PubChem CID 82190108) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-4-yloxy)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-4-yloxy)propanoic acid
PubChem CID82190108
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name2-(1,3-benzothiazol-4-yloxy)propanoic acid
SMILESCC(Oc1cccc2scnc12)C(=O)O
InChIInChI=1S/C10H9NO3S/c1-6(10(12)13)14-7-3-2-4-8-9(7)11-5-15-8/h2-6H,1H3,(H,12,13)
InChIKeyKJCBQLXDHDMYJU-UHFFFAOYSA-N
XLogP2.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
CID 82190178
(2S)-2-(2-methylquinolin-8-yl)oxypropanoic acid
CID 30048247
2-(4-methylquinolin-8-yl)oxypropanoic acid
CID 82580360
2-(2-fluoro-3-methylphenoxy)propanoic acid
CID 107655000
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
(2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid
CID 139014227
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
(2S)-2-(1H-indazol-4-yloxy)propanoic acid
CID 137347017
2-isoquinolin-8-yloxypropanoic acid
CID 82580347
(2S)-2-[2-(trifluoromethoxy)phenoxy]propanoic acid
CID 103338212
(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
2-(2-methoxycarbonylphenoxy)propanoic acid
CID 117053908

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-4-yloxy)propanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-4-yloxy)propanoic acid (CID 82190108) is 2-(1,3-benzothiazol-4-yloxy)propanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-4-yloxy)propanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-4-yloxy)propanoic acid is CC(Oc1cccc2scnc12)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-4-yloxy)propanoic acid?
The InChIKey is KJCBQLXDHDMYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-6(10(12)13)14-7-3-2-4-8-9(7)11-5-15-8/h2-6H,1H3,(H,12,13).
What are the key properties of 2-(1,3-benzothiazol-4-yloxy)propanoic acid?
2-(1,3-benzothiazol-4-yloxy)propanoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.15, 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-4-yloxy)propanoic acid is sourced from PubChem (CID 82190108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).