1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid

C14H14FNO2S — CID 82626748

IUPAC1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2nsc3ccc(F)cc23)CCCCC1
InChIInChI=1S/C14H14FNO2S/c15-9-4-5-11-10(8-9)12(16-19-11)14(13(17)18)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,18)
InChIKeyMNQXYBOMGLZFFL-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.72
Rot. Bonds2

About 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid

1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 82626748) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID82626748
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2nsc3ccc(F)cc23)CCCCC1
InChIInChI=1S/C14H14FNO2S/c15-9-4-5-11-10(8-9)12(16-19-11)14(13(17)18)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,18)
InChIKeyMNQXYBOMGLZFFL-UHFFFAOYSA-N
XLogP3.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid (CID 82626748) is 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2nsc3ccc(F)cc23)CCCCC1.
What is the InChIKey of 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is MNQXYBOMGLZFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c15-9-4-5-11-10(8-9)12(16-19-11)14(13(17)18)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,18).
What are the key properties of 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid?
1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 82626748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).