3-(1,3-benzothiazol-6-yloxy)propanoic acid

C10H9NO3S — CID 82189785

IUPAC3-(1,3-benzothiazol-6-yloxy)propanoic acid
SMILESO=C(O)CCOc1ccc2ncsc2c1
InChIInChI=1S/C10H9NO3S/c12-10(13)3-4-14-7-1-2-8-9(5-7)15-6-11-8/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyXZYHDILKPIPMBI-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.15
Rot. Bonds4

About 3-(1,3-benzothiazol-6-yloxy)propanoic acid

3-(1,3-benzothiazol-6-yloxy)propanoic acid (PubChem CID 82189785) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yloxy)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yloxy)propanoic acid
PubChem CID82189785
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name3-(1,3-benzothiazol-6-yloxy)propanoic acid
SMILESO=C(O)CCOc1ccc2ncsc2c1
InChIInChI=1S/C10H9NO3S/c12-10(13)3-4-14-7-1-2-8-9(5-7)15-6-11-8/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyXZYHDILKPIPMBI-UHFFFAOYSA-N
XLogP2.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

1,3-benzothiazol-6-yl hydrogen carbonate
CID 91502581
2-(1,3-benzothiazol-6-yloxy)butanoic acid
CID 82189783
3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189994
1-(1,3-benzothiazol-6-yloxy)propan-2-ol
CID 82189802
3-(1,3-benzothiazol-5-yl)propanoic acid
CID 57294520
2-[1,3-benzothiazole-6-carbonyl(carboxymethyl)amino]acetic acid
CID 63651903
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid
CID 62041776
3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid
CID 60845605
6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride
CID 175462374
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
1,3-benzothiazol-6-yl (Z)-octadec-9-enoate
CID 174507502

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yloxy)propanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-6-yloxy)propanoic acid (CID 82189785) is 3-(1,3-benzothiazol-6-yloxy)propanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yloxy)propanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-6-yloxy)propanoic acid is O=C(O)CCOc1ccc2ncsc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yloxy)propanoic acid?
The InChIKey is XZYHDILKPIPMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c12-10(13)3-4-14-7-1-2-8-9(5-7)15-6-11-8/h1-2,5-6H,3-4H2,(H,12,13).
What are the key properties of 3-(1,3-benzothiazol-6-yloxy)propanoic acid?
3-(1,3-benzothiazol-6-yloxy)propanoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yloxy)propanoic acid is sourced from PubChem (CID 82189785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).