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

C20H22FN2OS+ — CID 5113943

IUPAC1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1cccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2SCCC3)c1C
InChIInChI=1S/C20H22FN2OS/c1-14-5-3-6-18(15(14)2)22-13-20(24,16-7-9-17(21)10-8-16)23-11-4-12-25-19(22)23/h3,5-10,24H,4,11-13H2,1-2H3/q+1
InChIKeyUXGWSYOODXWETL-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.61
Rot. Bonds2

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

1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 5113943) has the molecular formula C20H22FN2OS+ and a molecular weight of 357.47 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID5113943
Molecular FormulaC20H22FN2OS+
Molecular Weight357.47 g/mol
Exact Mass357.14
IUPAC Name1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1cccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2SCCC3)c1C
InChIInChI=1S/C20H22FN2OS/c1-14-5-3-6-18(15(14)2)22-13-20(24,16-7-9-17(21)10-8-16)23-11-4-12-25-19(22)23/h3,5-10,24H,4,11-13H2,1-2H3/q+1
InChIKeyUXGWSYOODXWETL-UHFFFAOYSA-N
XLogP3.61
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.61
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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Related Compounds

(3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7066978
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7095549
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 18553191
(3R)-1-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7030904
(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7066972
(3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2386038
1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553149
(3R)-1,3-bis(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7121716
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5052910
(2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 2345228
1-(3-methylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553153
3-(4-bromophenyl)-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4217302

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 5113943) is 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is Cc1cccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2SCCC3)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is UXGWSYOODXWETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN2OS/c1-14-5-3-6-18(15(14)2)22-13-20(24,16-7-9-17(21)10-8-16)23-11-4-12-25-19(22)23/h3,5-10,24H,4,11-13H2,1-2H3/q+1.
What are the key properties of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 357.47 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 5113943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).