1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone

C13H15NO2S — CID 146256206

IUPAC1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone
SMILESCCCCc1cc2ncsc2c(O)c1C(C)=O
InChIInChI=1S/C13H15NO2S/c1-3-4-5-9-6-10-13(17-7-14-10)12(16)11(9)8(2)15/h6-7,16H,3-5H2,1-2H3
InChIKeyIYXPOMKPXZWMCU-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.55
Rot. Bonds4

About 1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone

1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone (PubChem CID 146256206) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone.

Molecular Properties

Compound Name1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone
PubChem CID146256206
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone
SMILESCCCCc1cc2ncsc2c(O)c1C(C)=O
InChIInChI=1S/C13H15NO2S/c1-3-4-5-9-6-10-13(17-7-14-10)12(16)11(9)8(2)15/h6-7,16H,3-5H2,1-2H3
InChIKeyIYXPOMKPXZWMCU-UHFFFAOYSA-N
XLogP3.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone?
The IUPAC name of 1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone (CID 146256206) is 1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone.
What is the SMILES notation for 1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone?
The canonical SMILES for 1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone is CCCCc1cc2ncsc2c(O)c1C(C)=O.
What is the InChIKey of 1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone?
The InChIKey is IYXPOMKPXZWMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-3-4-5-9-6-10-13(17-7-14-10)12(16)11(9)8(2)15/h6-7,16H,3-5H2,1-2H3.
What are the key properties of 1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone?
1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone has a molecular weight of 249.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone is sourced from PubChem (CID 146256206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).