2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate

C11H16N2O2S — CID 28942186

IUPAC2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate
SMILESCCC[NH+]1CCc2nc(CC(=O)[O-])sc2C1
InChIInChI=1S/C11H16N2O2S/c1-2-4-13-5-3-8-9(7-13)16-10(12-8)6-11(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyOFDDDLSYIZKIRX-UHFFFAOYSA-N
MW240.33 g/mol
LogP-1.21
Rot. Bonds4

About 2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate

2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate (PubChem CID 28942186) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate.

Molecular Properties

Compound Name2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate
PubChem CID28942186
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate
SMILESCCC[NH+]1CCc2nc(CC(=O)[O-])sc2C1
InChIInChI=1S/C11H16N2O2S/c1-2-4-13-5-3-8-9(7-13)16-10(12-8)6-11(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyOFDDDLSYIZKIRX-UHFFFAOYSA-N
XLogP-1.21
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate?
The IUPAC name of 2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate (CID 28942186) is 2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate.
What is the SMILES notation for 2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate?
The canonical SMILES for 2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate is CCC[NH+]1CCc2nc(CC(=O)[O-])sc2C1.
What is the InChIKey of 2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate?
The InChIKey is OFDDDLSYIZKIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-4-13-5-3-8-9(7-13)16-10(12-8)6-11(14)15/h2-7H2,1H3,(H,14,15).
What are the key properties of 2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate?
2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate has a molecular weight of 240.33 g/mol, XLogP of -1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate is sourced from PubChem (CID 28942186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).