1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid

C14H15NO2S — CID 117407875

IUPAC1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc3ncsc23)CCCCC1
InChIInChI=1S/C14H15NO2S/c16-13(17)14(7-2-1-3-8-14)10-5-4-6-11-12(10)18-9-15-11/h4-6,9H,1-3,7-8H2,(H,16,17)
InChIKeyKNILYCXMNGSCQT-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.58
Rot. Bonds2

About 1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid

1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid (PubChem CID 117407875) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid
PubChem CID117407875
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc3ncsc23)CCCCC1
InChIInChI=1S/C14H15NO2S/c16-13(17)14(7-2-1-3-8-14)10-5-4-6-11-12(10)18-9-15-11/h4-6,9H,1-3,7-8H2,(H,16,17)
InChIKeyKNILYCXMNGSCQT-UHFFFAOYSA-N
XLogP3.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid
CID 117370863
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
CID 106702481
1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
CID 106702484
1-[2-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 83412138
1-isoquinolin-8-ylcyclopentane-1-carboxylic acid
CID 117355312
1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117388729
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117344777
1-(2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117368448
1-(2-oxo-1,3-dihydroindol-4-yl)cyclohexane-1-carboxylic acid
CID 117401862
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid (CID 117407875) is 1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2cccc3ncsc23)CCCCC1.
What is the InChIKey of 1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid?
The InChIKey is KNILYCXMNGSCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c16-13(17)14(7-2-1-3-8-14)10-5-4-6-11-12(10)18-9-15-11/h4-6,9H,1-3,7-8H2,(H,16,17).
What are the key properties of 1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid?
1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117407875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).