1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol

C16H23NO2S — CID 116713364

IUPAC1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol
SMILESCCOC(C(O)Cc1nc2ccccc2s1)C(C)(C)C
InChIInChI=1S/C16H23NO2S/c1-5-19-15(16(2,3)4)12(18)10-14-17-11-8-6-7-9-13(11)20-14/h6-9,12,15,18H,5,10H2,1-4H3
InChIKeyXBZWEDWFNISHHP-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.65
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol

1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol (PubChem CID 116713364) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol
PubChem CID116713364
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol
SMILESCCOC(C(O)Cc1nc2ccccc2s1)C(C)(C)C
InChIInChI=1S/C16H23NO2S/c1-5-19-15(16(2,3)4)12(18)10-14-17-11-8-6-7-9-13(11)20-14/h6-9,12,15,18H,5,10H2,1-4H3
InChIKeyXBZWEDWFNISHHP-UHFFFAOYSA-N
XLogP3.65
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
CID 79818770
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol
CID 115823008
[1-(1,3-benzothiazol-2-yl)-3-methoxy-4,4-dimethylpentan-2-yl]hydrazine
CID 105273449
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)-3-methylpentan-2-ol
CID 79818294
1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
CID 113493284
2-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol
CID 66461067
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol
CID 104631696

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol (CID 116713364) is 1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol is CCOC(C(O)Cc1nc2ccccc2s1)C(C)(C)C.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol?
The InChIKey is XBZWEDWFNISHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-5-19-15(16(2,3)4)12(18)10-14-17-11-8-6-7-9-13(11)20-14/h6-9,12,15,18H,5,10H2,1-4H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol?
1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol has a molecular weight of 293.43 g/mol, XLogP of 3.65, 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-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 116713364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).