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

C18H18BrN2OS+ — CID 2386038

IUPAC(3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESO[C@]1(c2ccc(Br)cc2)CN(c2ccccc2)C2=[N+]1CCCS2
InChIInChI=1S/C18H18BrN2OS/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/t18-/m0/s1
InChIKeyCVEUBCXSZVJWSJ-SFHVURJKSA-N
MW390.33 g/mol
LogP3.62
Rot. Bonds2

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

(3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 2386038) has the molecular formula C18H18BrN2OS+ and a molecular weight of 390.33 g/mol. Its IUPAC name is (3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name(3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID2386038
Molecular FormulaC18H18BrN2OS+
Molecular Weight390.33 g/mol
Exact Mass389.03
IUPAC Name(3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESO[C@]1(c2ccc(Br)cc2)CN(c2ccccc2)C2=[N+]1CCCS2
InChIInChI=1S/C18H18BrN2OS/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/t18-/m0/s1
InChIKeyCVEUBCXSZVJWSJ-SFHVURJKSA-N
XLogP3.62
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.62
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)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2259372
7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
CID 44788795
3-(4-methoxyphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2873652
1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4068074
(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7066972
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-(4-bromophenyl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4146719
3-(4-bromophenyl)-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4217302
3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5206714
1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5162044
3-(4-chlorophenyl)-1-(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5162047

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of (3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 2386038) is (3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for (3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for (3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is O[C@]1(c2ccc(Br)cc2)CN(c2ccccc2)C2=[N+]1CCCS2.
What is the InChIKey of (3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is CVEUBCXSZVJWSJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18BrN2OS/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/t18-/m0/s1.
What are the key properties of (3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
(3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 390.33 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 2386038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).