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

C15H16N2O2S — CID 28942172

IUPAC2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate
SMILESO=C([O-])Cc1nc2c(s1)C[NH+](Cc1ccccc1)CC2
InChIInChI=1S/C15H16N2O2S/c18-15(19)8-14-16-12-6-7-17(10-13(12)20-14)9-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,18,19)
InChIKeyALHDUALGZQUESR-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.42
Rot. Bonds4

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

2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate (PubChem CID 28942172) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate.

Molecular Properties

Compound Name2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate
PubChem CID28942172
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate
SMILESO=C([O-])Cc1nc2c(s1)C[NH+](Cc1ccccc1)CC2
InChIInChI=1S/C15H16N2O2S/c18-15(19)8-14-16-12-6-7-17(10-13(12)20-14)9-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,18,19)
InChIKeyALHDUALGZQUESR-UHFFFAOYSA-N
XLogP-0.42
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate?
The IUPAC name of 2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate (CID 28942172) is 2-(5-benzyl-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-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate?
The canonical SMILES for 2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate is O=C([O-])Cc1nc2c(s1)C[NH+](Cc1ccccc1)CC2.
What is the InChIKey of 2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate?
The InChIKey is ALHDUALGZQUESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-15(19)8-14-16-12-6-7-17(10-13(12)20-14)9-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,18,19).
What are the key properties of 2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate?
2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate has a molecular weight of 288.37 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetate is sourced from PubChem (CID 28942172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).