3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid

C11H15NO2S — CID 67256904

IUPAC3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCC(c2nccs2)C1
InChIInChI=1S/C11H15NO2S/c13-11(14)9-4-2-1-3-8(7-9)10-12-5-6-15-10/h5-6,8-9H,1-4,7H2,(H,13,14)
InChIKeyMHVJOQMYWWLNRN-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.89
Rot. Bonds2

About 3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid

3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid (PubChem CID 67256904) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid
PubChem CID67256904
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCC(c2nccs2)C1
InChIInChI=1S/C11H15NO2S/c13-11(14)9-4-2-1-3-8(7-9)10-12-5-6-15-10/h5-6,8-9H,1-4,7H2,(H,13,14)
InChIKeyMHVJOQMYWWLNRN-UHFFFAOYSA-N
XLogP2.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid (CID 67256904) is 3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCC(c2nccs2)C1.
What is the InChIKey of 3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid?
The InChIKey is MHVJOQMYWWLNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c13-11(14)9-4-2-1-3-8(7-9)10-12-5-6-15-10/h5-6,8-9H,1-4,7H2,(H,13,14).
What are the key properties of 3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid?
3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 67256904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).