3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol

C18H18FN2OS+ — CID 3811173

IUPAC3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESOC1(c2ccc(F)cc2)CN(c2ccccc2)C2=[N+]1CCCS2
InChIInChI=1S/C18H18FN2OS/c19-15-9-7-14(8-10-15)18(22)13-20(16-5-2-1-3-6-16)17-21(18)11-4-12-23-17/h1-3,5-10,22H,4,11-13H2/q+1
InChIKeyNZDYXPPETDNQIS-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.00
Rot. Bonds2

About 3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol

3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 3811173) has the molecular formula C18H18FN2OS+ and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID3811173
Molecular FormulaC18H18FN2OS+
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESOC1(c2ccc(F)cc2)CN(c2ccccc2)C2=[N+]1CCCS2
InChIInChI=1S/C18H18FN2OS/c19-15-9-7-14(8-10-15)18(22)13-20(16-5-2-1-3-6-16)17-21(18)11-4-12-23-17/h1-3,5-10,22H,4,11-13H2/q+1
InChIKeyNZDYXPPETDNQIS-UHFFFAOYSA-N
XLogP3.00
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.00
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 3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 3811173) is 3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is OC1(c2ccc(F)cc2)CN(c2ccccc2)C2=[N+]1CCCS2.
What is the InChIKey of 3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is NZDYXPPETDNQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN2OS/c19-15-9-7-14(8-10-15)18(22)13-20(16-5-2-1-3-6-16)17-21(18)11-4-12-23-17/h1-3,5-10,22H,4,11-13H2/q+1.
What are the key properties of 3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 329.42 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 3811173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).