1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate

C17H21NO2S — CID 2397721

IUPAC1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCc1nc2ccccc2s1
InChIInChI=1S/C17H21NO2S/c19-17(11-10-13-6-2-1-3-7-13)20-12-16-18-14-8-4-5-9-15(14)21-16/h4-5,8-9,13H,1-3,6-7,10-12H2
InChIKeyQGAKPNGKLDOJDG-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.70
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate

1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate (PubChem CID 2397721) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
PubChem CID2397721
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCc1nc2ccccc2s1
InChIInChI=1S/C17H21NO2S/c19-17(11-10-13-6-2-1-3-7-13)20-12-16-18-14-8-4-5-9-15(14)21-16/h4-5,8-9,13H,1-3,6-7,10-12H2
InChIKeyQGAKPNGKLDOJDG-UHFFFAOYSA-N
XLogP4.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3-cyclohexylpropanamide
CID 43003046
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 40765621
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895974
2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
CID 78823092
1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 8002354
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-cyclohexylethanamine
CID 83961945
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
CID 66460945
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate (CID 2397721) is 1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate is O=C(CCC1CCCCC1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate?
The InChIKey is QGAKPNGKLDOJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c19-17(11-10-13-6-2-1-3-7-13)20-12-16-18-14-8-4-5-9-15(14)21-16/h4-5,8-9,13H,1-3,6-7,10-12H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate?
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate has a molecular weight of 303.43 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate is sourced from PubChem (CID 2397721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).