1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide

C18H19BrN2OS — CID 2874256

IUPAC1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESOC1(c2ccccc2)CN(c2ccccc2)C2=[N+]1CCCS2.[Br-]
InChIInChI=1S/C18H19N2OS.BrH/c21-18(15-8-3-1-4-9-15)14-19(16-10-5-2-6-11-16)17-20(18)12-7-13-22-17;/h1-6,8-11,21H,7,12-14H2;1H/q+1;/p-1
InChIKeyGJTRBZFMOABTOM-UHFFFAOYSA-M
MW391.33 g/mol
LogP-0.14
Rot. Bonds2

About 1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide

1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (PubChem CID 2874256) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is 1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.

Molecular Properties

Compound Name1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
PubChem CID2874256
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESOC1(c2ccccc2)CN(c2ccccc2)C2=[N+]1CCCS2.[Br-]
InChIInChI=1S/C18H19N2OS.BrH/c21-18(15-8-3-1-4-9-15)14-19(16-10-5-2-6-11-16)17-20(18)12-7-13-22-17;/h1-6,8-11,21H,7,12-14H2;1H/q+1;/p-1
InChIKeyGJTRBZFMOABTOM-UHFFFAOYSA-M
XLogP-0.14
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 5-0.14
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 1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The IUPAC name of 1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (CID 2874256) is 1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.
What is the SMILES notation for 1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The canonical SMILES for 1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is OC1(c2ccccc2)CN(c2ccccc2)C2=[N+]1CCCS2.[Br-].
What is the InChIKey of 1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The InChIKey is GJTRBZFMOABTOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2OS.BrH/c21-18(15-8-3-1-4-9-15)14-19(16-10-5-2-6-11-16)17-20(18)12-7-13-22-17;/h1-6,8-11,21H,7,12-14H2;1H/q+1;/p-1.
What are the key properties of 1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide has a molecular weight of 391.33 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is sourced from PubChem (CID 2874256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).