1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one

C12H14NO2S+ — CID 46942358

IUPAC1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one
SMILESCC[n+]1c(CC(C)=O)sc2ccc(O)cc21
InChIInChI=1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-5,7H,3,6H2,1-2H3/p+1
InChIKeySVPQXEYBGNCLOL-UHFFFAOYSA-O
MW236.32 g/mol
LogP2.05
Rot. Bonds3

About 1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one

1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one (PubChem CID 46942358) has the molecular formula C12H14NO2S+ and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one
PubChem CID46942358
Molecular FormulaC12H14NO2S+
Molecular Weight236.32 g/mol
Exact Mass236.07
IUPAC Name1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one
SMILESCC[n+]1c(CC(C)=O)sc2ccc(O)cc21
InChIInChI=1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-5,7H,3,6H2,1-2H3/p+1
InChIKeySVPQXEYBGNCLOL-UHFFFAOYSA-O
XLogP2.05
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1,3-benzothiazol-5-ol
CID 699799
N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate
CID 54581721
6-Hydroxybenzothiazide-2-sulfonamide
CID 121595
5-Methoxy-2,3-dimethylbenzothiazol-3-ium iodide
CID 15811945
5-Methoxy-2-methylbenzothiazole
CID 76252
N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 775697
2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-5-ol
CID 16115887
2-(4-(Methylamino)phenyl)benzo[d]thiazol-5-ol
CID 42603729
3-ethyl-5-methoxy-2-[(1Z)-2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium
CID 1625316
3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium
CID 5556006
3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium
CID 6989672
(Z)-1-(5-methoxy-1,3-benzothiazol-2-yl)prop-1-en-2-ol
CID 136064697

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one?
The IUPAC name of 1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one (CID 46942358) is 1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one.
What is the SMILES notation for 1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one?
The canonical SMILES for 1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one is CC[n+]1c(CC(C)=O)sc2ccc(O)cc21.
What is the InChIKey of 1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one?
The InChIKey is SVPQXEYBGNCLOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-5,7H,3,6H2,1-2H3/p+1.
What are the key properties of 1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one?
1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one has a molecular weight of 236.32 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)propan-2-one is sourced from PubChem (CID 46942358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).