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

C19H19BrN2OS — CID 12005570

IUPAC7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCOc1ccc(-n2cc(-c3ccc(C)cc3)[n+]3c2SCC3)cc1.[Br-]
InChIInChI=1S/C19H19N2OS.BrH/c1-14-3-5-15(6-4-14)18-13-21(19-20(18)11-12-23-19)16-7-9-17(22-2)10-8-16;/h3-10,13H,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyBJPPXTRJGIBHMY-UHFFFAOYSA-M
MW403.35 g/mol
LogP0.86
Rot. Bonds3

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

7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide (PubChem CID 12005570) has the molecular formula C19H19BrN2OS and a molecular weight of 403.35 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
PubChem CID12005570
Molecular FormulaC19H19BrN2OS
Molecular Weight403.35 g/mol
Exact Mass402.04
IUPAC Name7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCOc1ccc(-n2cc(-c3ccc(C)cc3)[n+]3c2SCC3)cc1.[Br-]
InChIInChI=1S/C19H19N2OS.BrH/c1-14-3-5-15(6-4-14)18-13-21(19-20(18)11-12-23-19)16-7-9-17(22-2)10-8-16;/h3-10,13H,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyBJPPXTRJGIBHMY-UHFFFAOYSA-M
XLogP0.86
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 ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The IUPAC name of 7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide (CID 12005570) is 7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide.
What is the SMILES notation for 7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The canonical SMILES for 7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide is COc1ccc(-n2cc(-c3ccc(C)cc3)[n+]3c2SCC3)cc1.[Br-].
What is the InChIKey of 7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The InChIKey is BJPPXTRJGIBHMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2OS.BrH/c1-14-3-5-15(6-4-14)18-13-21(19-20(18)11-12-23-19)16-7-9-17(22-2)10-8-16;/h3-10,13H,11-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide has a molecular weight of 403.35 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide is sourced from PubChem (CID 12005570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).