6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide

C18H17BrN2S — CID 16682235

IUPAC6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCc1ccc(-c2c[n+]3c(n2-c2ccccc2)SCC3)cc1.[Br-]
InChIInChI=1S/C18H17N2S.BrH/c1-14-7-9-15(10-8-14)17-13-19-11-12-21-18(19)20(17)16-5-3-2-4-6-16;/h2-10,13H,11-12H2,1H3;1H/q+1;/p-1
InChIKeyOZTHKHBRHDBROR-UHFFFAOYSA-M
MW373.32 g/mol
LogP0.85
Rot. Bonds2

About 6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide

6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide (PubChem CID 16682235) has the molecular formula C18H17BrN2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide.

Molecular Properties

Compound Name6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
PubChem CID16682235
Molecular FormulaC18H17BrN2S
Molecular Weight373.32 g/mol
Exact Mass372.03
IUPAC Name6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCc1ccc(-c2c[n+]3c(n2-c2ccccc2)SCC3)cc1.[Br-]
InChIInChI=1S/C18H17N2S.BrH/c1-14-7-9-15(10-8-14)17-13-19-11-12-21-18(19)20(17)16-5-3-2-4-6-16;/h2-10,13H,11-12H2,1H3;1H/q+1;/p-1
InChIKeyOZTHKHBRHDBROR-UHFFFAOYSA-M
XLogP0.85
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The IUPAC name of 6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide (CID 16682235) is 6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide.
What is the SMILES notation for 6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The canonical SMILES for 6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide is Cc1ccc(-c2c[n+]3c(n2-c2ccccc2)SCC3)cc1.[Br-].
What is the InChIKey of 6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The InChIKey is OZTHKHBRHDBROR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2S.BrH/c1-14-7-9-15(10-8-14)17-13-19-11-12-21-18(19)20(17)16-5-3-2-4-6-16;/h2-10,13H,11-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide has a molecular weight of 373.32 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide is sourced from PubChem (CID 16682235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).