2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide

C22H27BrN2O2S — CID 22671530

IUPAC2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide
SMILESCCCCCCCCc1csc[n+]1CC(=O)c1cc(-c2ccccc2)no1.[Br-]
InChIInChI=1S/C22H27N2O2S.BrH/c1-2-3-4-5-6-10-13-19-16-27-17-24(19)15-21(25)22-14-20(23-26-22)18-11-8-7-9-12-18;/h7-9,11-12,14,16-17H,2-6,10,13,15H2,1H3;1H/q+1;/p-1
InChIKeyPCFZDIKQKKSBHH-UHFFFAOYSA-M
MW463.44 g/mol
LogP2.48
Rot. Bonds11

About 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide

2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide (PubChem CID 22671530) has the molecular formula C22H27BrN2O2S and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide.

Molecular Properties

Compound Name2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide
PubChem CID22671530
Molecular FormulaC22H27BrN2O2S
Molecular Weight463.44 g/mol
Exact Mass462.10
IUPAC Name2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide
SMILESCCCCCCCCc1csc[n+]1CC(=O)c1cc(-c2ccccc2)no1.[Br-]
InChIInChI=1S/C22H27N2O2S.BrH/c1-2-3-4-5-6-10-13-19-16-27-17-24(19)15-21(25)22-14-20(23-26-22)18-11-8-7-9-12-18;/h7-9,11-12,14,16-17H,2-6,10,13,15H2,1H3;1H/q+1;/p-1
InChIKeyPCFZDIKQKKSBHH-UHFFFAOYSA-M
XLogP2.48
TPSA46.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one
CID 10130602
5-hexyl-3-phenyl-1,2-oxazole
CID 15445646
(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate
CID 102279891
5-hexyl-3-pyridin-3-yl-1,2-oxazole
CID 134695050
2-amino-N-methyl-N-[5-(3-phenyl-1,2-oxazol-5-yl)pentyl]pentanamide
CID 119314299
N-(5-hydroxypentyl)-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide
CID 107202129
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434
5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 69099087
N-(1-hydroxybutan-2-yl)-3-phenyl-1,2-oxazole-5-carboxamide
CID 43428096
2-octylazulene
CID 101406191
2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid
CID 67186319
N-(1-aminopropan-2-yl)-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide;hydrochloride
CID 119584563

Frequently Asked Questions

What is the IUPAC name of 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide?
The IUPAC name of 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide (CID 22671530) is 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide.
What is the SMILES notation for 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide?
The canonical SMILES for 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide is CCCCCCCCc1csc[n+]1CC(=O)c1cc(-c2ccccc2)no1.[Br-].
What is the InChIKey of 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide?
The InChIKey is PCFZDIKQKKSBHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N2O2S.BrH/c1-2-3-4-5-6-10-13-19-16-27-17-24(19)15-21(25)22-14-20(23-26-22)18-11-8-7-9-12-18;/h7-9,11-12,14,16-17H,2-6,10,13,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide?
2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide has a molecular weight of 463.44 g/mol, XLogP of 2.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide is sourced from PubChem (CID 22671530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).