2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid

C13H16N2O2S — CID 82840208

IUPAC2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid
SMILESCCC1(CC)CC(C#N)(c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C13H16N2O2S/c1-3-12(4-2)6-13(7-12,8-14)11-15-9(5-18-11)10(16)17/h5H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyLTTHXORMGXFSRA-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.20
Rot. Bonds4

About 2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid

2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 82840208) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid
PubChem CID82840208
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid
SMILESCCC1(CC)CC(C#N)(c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C13H16N2O2S/c1-3-12(4-2)6-13(7-12,8-14)11-15-9(5-18-11)10(16)17/h5H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyLTTHXORMGXFSRA-UHFFFAOYSA-N
XLogP3.20
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid (CID 82840208) is 2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid is CCC1(CC)CC(C#N)(c2nc(C(=O)O)cs2)C1.
What is the InChIKey of 2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is LTTHXORMGXFSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-12(4-2)6-13(7-12,8-14)11-15-9(5-18-11)10(16)17/h5H,3-4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid?
2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyano-3,3-diethylcyclobutyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82840208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).