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

C12H13NO2S — CID 70804592

IUPAC1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone
SMILESCCCc1cc2ncsc2c(O)c1C(C)=O
InChIInChI=1S/C12H13NO2S/c1-3-4-8-5-9-12(16-6-13-9)11(15)10(8)7(2)14/h5-6,15H,3-4H2,1-2H3
InChIKeyKHFJSYWBDDQNIW-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.16
Rot. Bonds3

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

1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone (PubChem CID 70804592) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone.

Molecular Properties

Compound Name1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone
PubChem CID70804592
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone
SMILESCCCc1cc2ncsc2c(O)c1C(C)=O
InChIInChI=1S/C12H13NO2S/c1-3-4-8-5-9-12(16-6-13-9)11(15)10(8)7(2)14/h5-6,15H,3-4H2,1-2H3
InChIKeyKHFJSYWBDDQNIW-UHFFFAOYSA-N
XLogP3.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-Chloro-5-methyl-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-oxoacetic acid
CID 153930117
Fluoro 2-(2-bromo-7-hydroxy-5-methyl-1,3-benzothiazol-6-yl)acetate
CID 145657373
2-[2-Chloro-5-methyl-7-(trifluoromethylsulfonyloxy)-1,3-benzothiazol-6-yl]-2-oxoacetate
CID 153930116
5-Hydroxy-1,3-benzothiazole-6-carboxylic acid
CID 21811324
1-(7-Hydroxy-1,3-benzothiazol-6-yl)ethanone
CID 25101509
1-(5-Ethyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone
CID 90208675
5-Pentyl-1,3-benzothiazol-7-ol
CID 91193669
Fluoro 2-(2-bromo-7-hydroxy-5-methyl-1,3-benzothiazol-6-yl)acetate;2-methylpropan-2-ol
CID 145657372
1-(5-Butyl-7-hydroxy-1,3-benzothiazol-6-yl)ethanone
CID 146256206
7-Hydroxy-4-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carbaldehyde
CID 172290400
7-Hydroxy-4-propan-2-yl-1,3-benzothiazole-6-carbaldehyde
CID 172290614
5,7-Dihydroxynaphtho[3,2-g][1,3]benzothiazole-6,11-dione
CID 174744854

Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone?
The IUPAC name of 1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone (CID 70804592) is 1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone.
What is the SMILES notation for 1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone?
The canonical SMILES for 1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone is CCCc1cc2ncsc2c(O)c1C(C)=O.
What is the InChIKey of 1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone?
The InChIKey is KHFJSYWBDDQNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-4-8-5-9-12(16-6-13-9)11(15)10(8)7(2)14/h5-6,15H,3-4H2,1-2H3.
What are the key properties of 1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone?
1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone has a molecular weight of 235.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-5-propyl-1,3-benzothiazol-6-yl)ethanone is sourced from PubChem (CID 70804592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).