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

C18H19BrN2OS — CID 12006111

IUPAC5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESCc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1.[Br-]
InChIInChI=1S/C18H19N2OS.BrH/c1-14-7-9-15(10-8-14)18(21)13-19(16-5-3-2-4-6-16)17-20(18)11-12-22-17;/h2-10,21H,11-13H2,1H3;1H/q+1;/p-1
InChIKeyXGPFBRJDZGGMMP-UHFFFAOYSA-M
MW391.33 g/mol
LogP-0.22
Rot. Bonds2

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

5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (PubChem CID 12006111) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is 5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.

Molecular Properties

Compound Name5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
PubChem CID12006111
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESCc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1.[Br-]
InChIInChI=1S/C18H19N2OS.BrH/c1-14-7-9-15(10-8-14)18(21)13-19(16-5-3-2-4-6-16)17-20(18)11-12-22-17;/h2-10,21H,11-13H2,1H3;1H/q+1;/p-1
InChIKeyXGPFBRJDZGGMMP-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 5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The IUPAC name of 5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (CID 12006111) is 5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.
What is the SMILES notation for 5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The canonical SMILES for 5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is Cc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1.[Br-].
What is the InChIKey of 5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The InChIKey is XGPFBRJDZGGMMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2OS.BrH/c1-14-7-9-15(10-8-14)18(21)13-19(16-5-3-2-4-6-16)17-20(18)11-12-22-17;/h2-10,21H,11-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
5-(4-methylphenyl)-7-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 5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is sourced from PubChem (CID 12006111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).