1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol

C13H17NO2S — CID 113493284

IUPAC1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
SMILESCCOCC(C)(O)Cc1nc2ccccc2s1
InChIInChI=1S/C13H17NO2S/c1-3-16-9-13(2,15)8-12-14-10-6-4-5-7-11(10)17-12/h4-7,15H,3,8-9H2,1-2H3
InChIKeyWYEKNCSZXRRPKA-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.63
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol

1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol (PubChem CID 113493284) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
PubChem CID113493284
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
SMILESCCOCC(C)(O)Cc1nc2ccccc2s1
InChIInChI=1S/C13H17NO2S/c1-3-16-9-13(2,15)8-12-14-10-6-4-5-7-11(10)17-12/h4-7,15H,3,8-9H2,1-2H3
InChIKeyWYEKNCSZXRRPKA-UHFFFAOYSA-N
XLogP2.63
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713364
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
CID 79819169
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
CID 79818770

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol (CID 113493284) is 1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol is CCOCC(C)(O)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol?
The InChIKey is WYEKNCSZXRRPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-16-9-13(2,15)8-12-14-10-6-4-5-7-11(10)17-12/h4-7,15H,3,8-9H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol?
1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol has a molecular weight of 251.35 g/mol, XLogP of 2.63, 5 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-ethoxy-2-methylpropan-2-ol is sourced from PubChem (CID 113493284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).