5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate

C18H19BrN2O2S — CID 12005604

IUPAC5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate
SMILESCOc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCS3)cc1.O.[Br-]
InChIInChI=1S/C18H17N2OS.BrH.H2O/c1-21-16-9-7-14(8-10-16)17-13-20(15-5-3-2-4-6-15)18-19(17)11-12-22-18;;/h2-10,13H,11-12H2,1H3;1H;1H2/q+1;;/p-1
InChIKeyAVIVOHVZRNCPTE-UHFFFAOYSA-M
MW407.33 g/mol
LogP-0.27
Rot. Bonds3

About 5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate

5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate (PubChem CID 12005604) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate
PubChem CID12005604
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate
SMILESCOc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCS3)cc1.O.[Br-]
InChIInChI=1S/C18H17N2OS.BrH.H2O/c1-21-16-9-7-14(8-10-16)17-13-20(15-5-3-2-4-6-15)18-19(17)11-12-22-18;;/h2-10,13H,11-12H2,1H3;1H;1H2/q+1;;/p-1
InChIKeyAVIVOHVZRNCPTE-UHFFFAOYSA-M
XLogP-0.27
TPSA49.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 5-0.27
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

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CID 9868983
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1-(4-Methoxybenzyl)-5-phenyl-1H-imidazole
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4-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenol
CID 700755
1-[(4-methoxyphenyl)methyl]-4-(thiophen-3-yl)-1H-imidazole
CID 6539903
1-Benzyl-4-(4-methoxyphenyl)-1h-imidazole
CID 6539910
4-(4-methoxyphenyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-imidazole
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1-(4-Methoxy-phenyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 16235770
4-(p-O-Bu)-2[[2-[4-imidazolyl]Et]S]imidazole
CID 23276430
1-(4-((difluoromethyl)thio)phenyl)-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
CID 12005513
7-(4-Methoxy-phenyl)-5-p-tolyl-2,3-dihydro-imidazo[2,1-b]thiazol-7-ium
CID 12005570
6-(4-Methoxyphenyl)imidazo[2,1-b]thiazole
CID 369507

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate?
The IUPAC name of 5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate (CID 12005604) is 5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate.
What is the SMILES notation for 5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate?
The canonical SMILES for 5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate is COc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCS3)cc1.O.[Br-].
What is the InChIKey of 5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate?
The InChIKey is AVIVOHVZRNCPTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2OS.BrH.H2O/c1-21-16-9-7-14(8-10-16)17-13-20(15-5-3-2-4-6-15)18-19(17)11-12-22-18;;/h2-10,13H,11-12H2,1H3;1H;1H2/q+1;;/p-1.
What are the key properties of 5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate?
5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate has a molecular weight of 407.33 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;bromide;hydrate is sourced from PubChem (CID 12005604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).