2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid

C11H10N2O2S — CID 82839566

IUPAC2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid
SMILESN#CC1(c2nc(C(=O)O)cs2)CC2(CC2)C1
InChIInChI=1S/C11H10N2O2S/c12-6-11(4-10(5-11)1-2-10)9-13-7(3-16-9)8(14)15/h3H,1-2,4-5H2,(H,14,15)
InChIKeyVKZKPWFPCQKBKD-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.18
Rot. Bonds2

About 2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid

2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 82839566) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID82839566
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid
SMILESN#CC1(c2nc(C(=O)O)cs2)CC2(CC2)C1
InChIInChI=1S/C11H10N2O2S/c12-6-11(4-10(5-11)1-2-10)9-13-7(3-16-9)8(14)15/h3H,1-2,4-5H2,(H,14,15)
InChIKeyVKZKPWFPCQKBKD-UHFFFAOYSA-N
XLogP2.18
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid (CID 82839566) is 2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid is N#CC1(c2nc(C(=O)O)cs2)CC2(CC2)C1.
What is the InChIKey of 2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is VKZKPWFPCQKBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c12-6-11(4-10(5-11)1-2-10)9-13-7(3-16-9)8(14)15/h3H,1-2,4-5H2,(H,14,15).
What are the key properties of 2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid?
2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 234.28 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82839566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).