2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide

C19H28BrNO2S — CID 22671524

IUPAC2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide
SMILESCCCCCCCCCCc1c[n+](CC(=O)c2ccco2)cs1.[Br-]
InChIInChI=1S/C19H28NO2S.BrH/c1-2-3-4-5-6-7-8-9-11-17-14-20(16-23-17)15-18(21)19-12-10-13-22-19;/h10,12-14,16H,2-9,11,15H2,1H3;1H/q+1;/p-1
InChIKeyCFTMHXOTUFMVDG-UHFFFAOYSA-M
MW414.41 g/mol
LogP2.20
Rot. Bonds12

About 2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide

2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide (PubChem CID 22671524) has the molecular formula C19H28BrNO2S and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide.

Molecular Properties

Compound Name2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide
PubChem CID22671524
Molecular FormulaC19H28BrNO2S
Molecular Weight414.41 g/mol
Exact Mass413.10
IUPAC Name2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide
SMILESCCCCCCCCCCc1c[n+](CC(=O)c2ccco2)cs1.[Br-]
InChIInChI=1S/C19H28NO2S.BrH/c1-2-3-4-5-6-7-8-9-11-17-14-20(16-23-17)15-18(21)19-12-10-13-22-19;/h10,12-14,16H,2-9,11,15H2,1H3;1H/q+1;/p-1
InChIKeyCFTMHXOTUFMVDG-UHFFFAOYSA-M
XLogP2.20
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide?
The IUPAC name of 2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide (CID 22671524) is 2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide.
What is the SMILES notation for 2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide?
The canonical SMILES for 2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide is CCCCCCCCCCc1c[n+](CC(=O)c2ccco2)cs1.[Br-].
What is the InChIKey of 2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide?
The InChIKey is CFTMHXOTUFMVDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28NO2S.BrH/c1-2-3-4-5-6-7-8-9-11-17-14-20(16-23-17)15-18(21)19-12-10-13-22-19;/h10,12-14,16H,2-9,11,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide?
2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide has a molecular weight of 414.41 g/mol, XLogP of 2.20, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-decyl-1,3-thiazol-3-ium-3-yl)-1-(furan-2-yl)ethanone bromide is sourced from PubChem (CID 22671524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).