5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide

C17H17BrN2OS — CID 12005932

IUPAC5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESOC1(c2ccccc2)CN(c2ccccc2)C2=[N+]1CCS2.[Br-]
InChIInChI=1S/C17H17N2OS.BrH/c20-17(14-7-3-1-4-8-14)13-18(15-9-5-2-6-10-15)16-19(17)11-12-21-16;/h1-10,20H,11-13H2;1H/q+1;/p-1
InChIKeyLBYNXNDXQJZKTR-UHFFFAOYSA-M
MW377.31 g/mol
LogP-0.53
Rot. Bonds2

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

5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (PubChem CID 12005932) has the molecular formula C17H17BrN2OS and a molecular weight of 377.31 g/mol. Its IUPAC name is 5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.

Molecular Properties

Compound Name5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
PubChem CID12005932
Molecular FormulaC17H17BrN2OS
Molecular Weight377.31 g/mol
Exact Mass376.02
IUPAC Name5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESOC1(c2ccccc2)CN(c2ccccc2)C2=[N+]1CCS2.[Br-]
InChIInChI=1S/C17H17N2OS.BrH/c20-17(14-7-3-1-4-8-14)13-18(15-9-5-2-6-10-15)16-19(17)11-12-21-16;/h1-10,20H,11-13H2;1H/q+1;/p-1
InChIKeyLBYNXNDXQJZKTR-UHFFFAOYSA-M
XLogP-0.53
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 5-0.53
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 5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The IUPAC name of 5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (CID 12005932) is 5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.
What is the SMILES notation for 5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The canonical SMILES for 5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is OC1(c2ccccc2)CN(c2ccccc2)C2=[N+]1CCS2.[Br-].
What is the InChIKey of 5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The InChIKey is LBYNXNDXQJZKTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N2OS.BrH/c20-17(14-7-3-1-4-8-14)13-18(15-9-5-2-6-10-15)16-19(17)11-12-21-16;/h1-10,20H,11-13H2;1H/q+1;/p-1.
What are the key properties of 5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide has a molecular weight of 377.31 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diphenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is sourced from PubChem (CID 12005932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).