1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid

C11H15NO2S — CID 96603893

IUPAC1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid
SMILESCC(C)c1nc(C2(C(=O)O)CCC2)cs1
InChIInChI=1S/C11H15NO2S/c1-7(2)9-12-8(6-15-9)11(10(13)14)4-3-5-11/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyLBGPHVNQSRBUFV-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.77
Rot. Bonds3

About 1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid

1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid (PubChem CID 96603893) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid
PubChem CID96603893
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid
SMILESCC(C)c1nc(C2(C(=O)O)CCC2)cs1
InChIInChI=1S/C11H15NO2S/c1-7(2)9-12-8(6-15-9)11(10(13)14)4-3-5-11/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyLBGPHVNQSRBUFV-UHFFFAOYSA-N
XLogP2.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid (CID 96603893) is 1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid is CC(C)c1nc(C2(C(=O)O)CCC2)cs1.
What is the InChIKey of 1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid?
The InChIKey is LBGPHVNQSRBUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7(2)9-12-8(6-15-9)11(10(13)14)4-3-5-11/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid?
1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yl-1,3-thiazol-4-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 96603893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).