2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide

C22H16BrClN2OS — CID 16958310

IUPAC2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccccc1-c1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1.[Br-]
InChIInChI=1S/C22H16ClN2OS.BrH/c23-18-11-9-16(10-12-18)19-15-27-22(24-19)20-8-4-5-13-25(20)14-21(26)17-6-2-1-3-7-17;/h1-13,15H,14H2;1H/q+1;/p-1
InChIKeyJFCJSDSRHVCAFG-UHFFFAOYSA-M
MW471.81 g/mol
LogP2.30
Rot. Bonds5

About 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide

2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 16958310) has the molecular formula C22H16BrClN2OS and a molecular weight of 471.81 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID16958310
Molecular FormulaC22H16BrClN2OS
Molecular Weight471.81 g/mol
Exact Mass469.99
IUPAC Name2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccccc1-c1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1.[Br-]
InChIInChI=1S/C22H16ClN2OS.BrH/c23-18-11-9-16(10-12-18)19-15-27-22(24-19)20-8-4-5-13-25(20)14-21(26)17-6-2-1-3-7-17;/h1-13,15H,14H2;1H/q+1;/p-1
InChIKeyJFCJSDSRHVCAFG-UHFFFAOYSA-M
XLogP2.30
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.81
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide
CID 163330893
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 15210658
1-(4-chlorophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone
CID 4140586
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 177256626
1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-phenylurea
CID 108784173
1-(4-chlorophenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 108780501
2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide
CID 172549321
1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone
CID 139730978
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]phenol
CID 1473815
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-thiophen-2-yl-1,3-thiazole
CID 11726073

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide (CID 16958310) is 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide is O=C(C[n+]1ccccc1-c1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1.[Br-].
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is JFCJSDSRHVCAFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16ClN2OS.BrH/c23-18-11-9-16(10-12-18)19-15-27-22(24-19)20-8-4-5-13-25(20)14-21(26)17-6-2-1-3-7-17;/h1-13,15H,14H2;1H/q+1;/p-1.
What are the key properties of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 471.81 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 16958310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).