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

C14H15NO2S — CID 4962064

IUPAC2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C14H15NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-10H,1-2,5-6H2,(H,16,17)
InChIKeyUYUNBKRWYMGAKX-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.65
Rot. Bonds2

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

2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 4962064) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID4962064
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C14H15NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-10H,1-2,5-6H2,(H,16,17)
InChIKeyUYUNBKRWYMGAKX-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-Benzothiazol-2-yl)butanoic acid
CID 829788
4-Methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2899851
2-Phenyl-5-benzothiazoleacetic acid
CID 37534
3-(1,3-Benzothiazol-2-yl)propanoic acid
CID 770976
I+--Methyl-2-phenyl-5-benzothiazoleacetic acid
CID 40316
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
1-(1,3-Benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 2545746
5-(1,3-Benzothiazol-2-yl)pentanoic acid
CID 1971493
Ethyl [4-(1,3-benzothiazol-2-yl)phenyl]acetate
CID 14762314
3-[(4,5,7-Trifluorobenzothiazol-2-yl)methyl]phenylacetic acid
CID 9862625
[4-(4,5,7-Trifluoro-benzothiazol-2-ylmethyl)-phenyl]-acetic acid
CID 21463520
[2-(4,5,7-Trifluoro-benzothiazol-2-ylmethyl)-phenyl]-acetic acid
CID 21463528

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid (CID 4962064) is 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is UYUNBKRWYMGAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-10H,1-2,5-6H2,(H,16,17).
What are the key properties of 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid?
2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4962064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).