2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid

C13H18N2O2S — CID 80569253

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C13H18N2O2S/c16-12(17)11-8-18-13(14-11)15-6-5-9-3-1-2-4-10(9)7-15/h8-10H,1-7H2,(H,16,17)
InChIKeyXTXDLOLZEOGRST-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.86
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 80569253) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID80569253
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C13H18N2O2S/c16-12(17)11-8-18-13(14-11)15-6-5-9-3-1-2-4-10(9)7-15/h8-10H,1-7H2,(H,16,17)
InChIKeyXTXDLOLZEOGRST-UHFFFAOYSA-N
XLogP2.86
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid (CID 80569253) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(N2CCC3CCCCC3C2)n1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is XTXDLOLZEOGRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-12(17)11-8-18-13(14-11)15-6-5-9-3-1-2-4-10(9)7-15/h8-10H,1-7H2,(H,16,17).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80569253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).