2-(1,3-benzothiazol-6-yloxy)butanoic acid

C11H11NO3S — CID 82189783

IUPAC2-(1,3-benzothiazol-6-yloxy)butanoic acid
SMILESCCC(Oc1ccc2ncsc2c1)C(=O)O
InChIInChI=1S/C11H11NO3S/c1-2-9(11(13)14)15-7-3-4-8-10(5-7)16-6-12-8/h3-6,9H,2H2,1H3,(H,13,14)
InChIKeyJHWSMXXWPRIBGP-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.54
Rot. Bonds4

About 2-(1,3-benzothiazol-6-yloxy)butanoic acid

2-(1,3-benzothiazol-6-yloxy)butanoic acid (PubChem CID 82189783) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yloxy)butanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yloxy)butanoic acid
PubChem CID82189783
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-(1,3-benzothiazol-6-yloxy)butanoic acid
SMILESCCC(Oc1ccc2ncsc2c1)C(=O)O
InChIInChI=1S/C11H11NO3S/c1-2-9(11(13)14)15-7-3-4-8-10(5-7)16-6-12-8/h3-6,9H,2H2,1H3,(H,13,14)
InChIKeyJHWSMXXWPRIBGP-UHFFFAOYSA-N
XLogP2.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-6-yl hydrogen carbonate
CID 91502581
3-(1,3-benzothiazol-6-yloxy)propanoic acid
CID 82189785
2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid
CID 82189978
2-(4-bromo-3-methylphenoxy)butanoic acid
CID 54792675
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid
CID 117098396
2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807
N-(1,3-benzothiazol-6-yl)-2-bromobutanamide
CID 107804110
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
2-[4-(4-hydroxyphenyl)phenoxy]butanoic acid
CID 69203842

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yloxy)butanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-6-yloxy)butanoic acid (CID 82189783) is 2-(1,3-benzothiazol-6-yloxy)butanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yloxy)butanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-6-yloxy)butanoic acid is CCC(Oc1ccc2ncsc2c1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-6-yloxy)butanoic acid?
The InChIKey is JHWSMXXWPRIBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-9(11(13)14)15-7-3-4-8-10(5-7)16-6-12-8/h3-6,9H,2H2,1H3,(H,13,14).
What are the key properties of 2-(1,3-benzothiazol-6-yloxy)butanoic acid?
2-(1,3-benzothiazol-6-yloxy)butanoic acid has a molecular weight of 237.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yloxy)butanoic acid is sourced from PubChem (CID 82189783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).