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

C18H19BrN2OS — CID 12006023

IUPAC7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESCc1ccccc1N1CC(O)(c2ccccc2)[N+]2=C1SCC2.[Br-]
InChIInChI=1S/C18H19N2OS.BrH/c1-14-7-5-6-10-16(14)19-13-18(21,15-8-3-2-4-9-15)20-11-12-22-17(19)20;/h2-10,21H,11-13H2,1H3;1H/q+1;/p-1
InChIKeyLJXJPKAUJPRWIS-UHFFFAOYSA-M
MW391.33 g/mol
LogP-0.22
Rot. Bonds2

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

7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (PubChem CID 12006023) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is 7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.

Molecular Properties

Compound Name7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
PubChem CID12006023
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESCc1ccccc1N1CC(O)(c2ccccc2)[N+]2=C1SCC2.[Br-]
InChIInChI=1S/C18H19N2OS.BrH/c1-14-7-5-6-10-16(14)19-13-18(21,15-8-3-2-4-9-15)20-11-12-22-17(19)20;/h2-10,21H,11-13H2,1H3;1H/q+1;/p-1
InChIKeyLJXJPKAUJPRWIS-UHFFFAOYSA-M
XLogP-0.22
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_imine_ium(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The IUPAC name of 7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (CID 12006023) is 7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.
What is the SMILES notation for 7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The canonical SMILES for 7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is Cc1ccccc1N1CC(O)(c2ccccc2)[N+]2=C1SCC2.[Br-].
What is the InChIKey of 7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The InChIKey is LJXJPKAUJPRWIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2OS.BrH/c1-14-7-5-6-10-16(14)19-13-18(21,15-8-3-2-4-9-15)20-11-12-22-17(19)20;/h2-10,21H,11-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide has a molecular weight of 391.33 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is sourced from PubChem (CID 12006023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).