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

C17H16FN2OS+ — CID 4252615

IUPAC5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
SMILESOC1(c2ccc(F)cc2)CN(c2ccccc2)C2=[N+]1CCS2
InChIInChI=1S/C17H16FN2OS/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/q+1
InChIKeyLWQDKRRUELJQKU-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.61
Rot. Bonds2

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

5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol (PubChem CID 4252615) has the molecular formula C17H16FN2OS+ and a molecular weight of 315.39 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.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
PubChem CID4252615
Molecular FormulaC17H16FN2OS+
Molecular Weight315.39 g/mol
Exact Mass315.10
IUPAC Name5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
SMILESOC1(c2ccc(F)cc2)CN(c2ccccc2)C2=[N+]1CCS2
InChIInChI=1S/C17H16FN2OS/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/q+1
InChIKeyLWQDKRRUELJQKU-UHFFFAOYSA-N
XLogP2.61
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.61
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?
The IUPAC name of 5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol (CID 4252615) is 5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol.
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?
The canonical SMILES for 5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol is OC1(c2ccc(F)cc2)CN(c2ccccc2)C2=[N+]1CCS2.
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?
The InChIKey is LWQDKRRUELJQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN2OS/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/q+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?
5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol has a molecular weight of 315.39 g/mol, XLogP of 2.61, 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 is sourced from PubChem (CID 4252615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).