3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide

C19H19BrN2OS — CID 15504506

IUPAC3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILESCOc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1.[Br-]
InChIInChI=1S/C19H19N2OS.BrH/c1-22-17-10-8-15(9-11-17)18-14-21(16-6-3-2-4-7-16)19-20(18)12-5-13-23-19;/h2-4,6-11,14H,5,12-13H2,1H3;1H/q+1;/p-1
InChIKeyQVPXFPFHTOUPAF-UHFFFAOYSA-M
MW403.35 g/mol
LogP0.94
Rot. Bonds3

About 3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide

3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (PubChem CID 15504506) has the molecular formula C19H19BrN2OS and a molecular weight of 403.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
PubChem CID15504506
Molecular FormulaC19H19BrN2OS
Molecular Weight403.35 g/mol
Exact Mass402.04
IUPAC Name3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILESCOc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1.[Br-]
InChIInChI=1S/C19H19N2OS.BrH/c1-22-17-10-8-15(9-11-17)18-14-21(16-6-3-2-4-7-16)19-20(18)12-5-13-23-19;/h2-4,6-11,14H,5,12-13H2,1H3;1H/q+1;/p-1
InChIKeyQVPXFPFHTOUPAF-UHFFFAOYSA-M
XLogP0.94
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 50.94
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

5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide
CID 126956905
7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
CID 12005867
3-(4-methoxyphenyl)-1-phenylimidazo[1,2-a]pyridin-4-ium;hydrobromide
CID 126958144
5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
CID 45145335
3-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
CID 15885889
1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
CID 4651823
3-(4-methoxyphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2873652
1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium
CID 163409445
3-(4-methoxyphenyl)-1,4-diphenylpyrrole
CID 102125603
1-(4-methoxyphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 21178837
1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199
3-amino-4-(4-methoxyphenyl)-1-phenylpyridin-2-one
CID 141318946

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (CID 15504506) is 3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is COc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1.[Br-].
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The InChIKey is QVPXFPFHTOUPAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2OS.BrH/c1-22-17-10-8-15(9-11-17)18-14-21(16-6-3-2-4-7-16)19-20(18)12-5-13-23-19;/h2-4,6-11,14H,5,12-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide has a molecular weight of 403.35 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is sourced from PubChem (CID 15504506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).