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

C17H16BrFN2OS — CID 12006139

IUPAC5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESOC1(c2ccc(F)cc2)CN(c2ccccc2)C2=[N+]1CCS2.[Br-]
InChIInChI=1S/C17H16FN2OS.BrH/c18-14-8-6-13(7-9-14)17(21)12-19(15-4-2-1-3-5-15)16-20(17)10-11-22-16;/h1-9,21H,10-12H2;1H/q+1;/p-1
InChIKeyRBLDDKWASISELD-UHFFFAOYSA-M
MW395.30 g/mol
LogP-0.39
Rot. Bonds2

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

5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (PubChem CID 12006139) has the molecular formula C17H16BrFN2OS and a molecular weight of 395.30 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
PubChem CID12006139
Molecular FormulaC17H16BrFN2OS
Molecular Weight395.30 g/mol
Exact Mass394.02
IUPAC Name5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESOC1(c2ccc(F)cc2)CN(c2ccccc2)C2=[N+]1CCS2.[Br-]
InChIInChI=1S/C17H16FN2OS.BrH/c18-14-8-6-13(7-9-14)17(21)12-19(15-4-2-1-3-5-15)16-20(17)10-11-22-16;/h1-9,21H,10-12H2;1H/q+1;/p-1
InChIKeyRBLDDKWASISELD-UHFFFAOYSA-M
XLogP-0.39
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 5-0.39
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-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The IUPAC name of 5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (CID 12006139) is 5-(4-fluorophenyl)-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-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The canonical SMILES for 5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is OC1(c2ccc(F)cc2)CN(c2ccccc2)C2=[N+]1CCS2.[Br-].
What is the InChIKey of 5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The InChIKey is RBLDDKWASISELD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16FN2OS.BrH/c18-14-8-6-13(7-9-14)17(21)12-19(15-4-2-1-3-5-15)16-20(17)10-11-22-16;/h1-9,21H,10-12H2;1H/q+1;/p-1.
What are the key properties of 5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide has a molecular weight of 395.30 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is sourced from PubChem (CID 12006139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).