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

C11H11NO2S — CID 103451335

IUPAC1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
SMILESCC(O)C(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C11H11NO2S/c1-7(13)9(14)6-11-12-8-4-2-3-5-10(8)15-11/h2-5,7,13H,6H2,1H3
InChIKeyNBFRUXFBXSKDMR-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.79
Rot. Bonds3

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

1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one (PubChem CID 103451335) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
PubChem CID103451335
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
SMILESCC(O)C(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C11H11NO2S/c1-7(13)9(14)6-11-12-8-4-2-3-5-10(8)15-11/h2-5,7,13H,6H2,1H3
InChIKeyNBFRUXFBXSKDMR-UHFFFAOYSA-N
XLogP1.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one
CID 116576947
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
N'-acetyl-2-(1,3-benzothiazol-2-yl)acetohydrazide
CID 10634351
1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol
CID 104631696
2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
CID 105118611

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one (CID 103451335) is 1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one is CC(O)C(=O)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one?
The InChIKey is NBFRUXFBXSKDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7(13)9(14)6-11-12-8-4-2-3-5-10(8)15-11/h2-5,7,13H,6H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one?
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one has a molecular weight of 221.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one is sourced from PubChem (CID 103451335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).