1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one

C11H11NO3S — CID 70512470

IUPAC1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
SMILESCC(O)C(=O)COc1nc2ccccc2s1
InChIInChI=1S/C11H11NO3S/c1-7(13)9(14)6-15-11-12-8-4-2-3-5-10(8)16-11/h2-5,7,13H,6H2,1H3
InChIKeyWTZKJDFPSHSHLP-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.62
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one

1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one (PubChem CID 70512470) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
PubChem CID70512470
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
SMILESCC(O)C(=O)COc1nc2ccccc2s1
InChIInChI=1S/C11H11NO3S/c1-7(13)9(14)6-15-11-12-8-4-2-3-5-10(8)16-11/h2-5,7,13H,6H2,1H3
InChIKeyWTZKJDFPSHSHLP-UHFFFAOYSA-N
XLogP1.62
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
CID 70566955
2-(1,3-benzothiazol-2-yloxy)-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 139069972
2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide
CID 141365851
bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
2-(1,3-benzothiazol-2-yloxy)-N-methyl-N-(4-methylsulfanylphenyl)acetamide
CID 13101352
4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide
CID 163940335
(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid
CID 104876136
methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate
CID 56999944
2-(1,3-benzothiazol-2-yloxy)-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone
CID 126483327
1,3-benzothiazol-2-yl hydrogen sulfite
CID 57059233
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one (CID 70512470) is 1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one is CC(O)C(=O)COc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one?
The InChIKey is WTZKJDFPSHSHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-7(13)9(14)6-15-11-12-8-4-2-3-5-10(8)16-11/h2-5,7,13H,6H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one?
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one has a molecular weight of 237.28 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one is sourced from PubChem (CID 70512470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).