2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate

C16H19NO2S — CID 78823092

IUPAC2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
SMILESO=C(OCCc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C16H19NO2S/c18-16(12-6-2-1-3-7-12)19-11-10-15-17-13-8-4-5-9-14(13)20-15/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyXUAKIHUGYLGLSP-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.96
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate

2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate (PubChem CID 78823092) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
PubChem CID78823092
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
SMILESO=C(OCCc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C16H19NO2S/c18-16(12-6-2-1-3-7-12)19-11-10-15-17-13-8-4-5-9-14(13)20-15/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyXUAKIHUGYLGLSP-UHFFFAOYSA-N
XLogP3.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 71888709
2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78822432
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid
CID 13285733
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895974
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylpropanamide
CID 78774445
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide
CID 78886438
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8906725

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate (CID 78823092) is 2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate is O=C(OCCc1nc2ccccc2s1)C1CCCCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate?
The InChIKey is XUAKIHUGYLGLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-16(12-6-2-1-3-7-12)19-11-10-15-17-13-8-4-5-9-14(13)20-15/h4-5,8-9,12H,1-3,6-7,10-11H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate?
2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate has a molecular weight of 289.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate is sourced from PubChem (CID 78823092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).