2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid

C11H13NO3S — CID 103574903

IUPAC2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cscn2)CCCCC1=O
InChIInChI=1S/C11H13NO3S/c13-9-3-1-2-4-11(9,10(14)15)5-8-6-16-7-12-8/h6-7H,1-5H2,(H,14,15)
InChIKeyIRUMREASDIDGPI-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.90
Rot. Bonds3

About 2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid

2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 103574903) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID103574903
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cscn2)CCCCC1=O
InChIInChI=1S/C11H13NO3S/c13-9-3-1-2-4-11(9,10(14)15)5-8-6-16-7-12-8/h6-7H,1-5H2,(H,14,15)
InChIKeyIRUMREASDIDGPI-UHFFFAOYSA-N
XLogP1.90
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid
CID 23377736
1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574974
2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid
CID 127019769
1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574848
1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574833
4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 65395115
1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 63823970
1-(1,3-thiazol-4-ylmethylamino)cyclobutane-1-carboxylic acid
CID 81167359
1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid
CID 120538662
2-methyl-1-(1,3-thiazol-4-ylmethyl)piperidine-2-carboxylic acid
CID 104598838
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574933
1-(aminomethyl)-N-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxamide
CID 115437889

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid (CID 103574903) is 2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(Cc2cscn2)CCCCC1=O.
What is the InChIKey of 2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is IRUMREASDIDGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-9-3-1-2-4-11(9,10(14)15)5-8-6-16-7-12-8/h6-7H,1-5H2,(H,14,15).
What are the key properties of 2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid?
2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103574903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).