3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one

C15H21N2OS+ — CID 13374003

IUPAC3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one
SMILESC[N+]1(CCn2c(=O)sc3ccccc32)CCCCC1
InChIInChI=1S/C15H21N2OS/c1-17(10-5-2-6-11-17)12-9-16-13-7-3-4-8-14(13)19-15(16)18/h3-4,7-8H,2,5-6,9-12H2,1H3/q+1
InChIKeyUEJXHWQOPUBINM-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.69
Rot. Bonds3

About 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one

3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one (PubChem CID 13374003) has the molecular formula C15H21N2OS+ and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one
PubChem CID13374003
Molecular FormulaC15H21N2OS+
Molecular Weight277.41 g/mol
Exact Mass277.14
IUPAC Name3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one
SMILESC[N+]1(CCn2c(=O)sc3ccccc32)CCCCC1
InChIInChI=1S/C15H21N2OS/c1-17(10-5-2-6-11-17)12-9-16-13-7-3-4-8-14(13)19-15(16)18/h3-4,7-8H,2,5-6,9-12H2,1H3/q+1
InChIKeyUEJXHWQOPUBINM-UHFFFAOYSA-N
XLogP2.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one (CID 13374003) is 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one is C[N+]1(CCn2c(=O)sc3ccccc32)CCCCC1.
What is the InChIKey of 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one?
The InChIKey is UEJXHWQOPUBINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2OS/c1-17(10-5-2-6-11-17)12-9-16-13-7-3-4-8-14(13)19-15(16)18/h3-4,7-8H,2,5-6,9-12H2,1H3/q+1.
What are the key properties of 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one?
3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one has a molecular weight of 277.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 13374003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).