1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide

C20H22BrClN2OS — CID 163331475

IUPAC1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCCc1ccc(C2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)cc1.[Br-]
InChIInChI=1S/C20H22ClN2OS.BrH/c1-2-15-4-6-16(7-5-15)20(24)14-22(18-10-8-17(21)9-11-18)19-23(20)12-3-13-25-19;/h4-11,24H,2-3,12-14H2,1H3;1H/q+1;/p-1
InChIKeyRHTXOFMYXBEHET-UHFFFAOYSA-M
MW453.83 g/mol
LogP1.08
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide

1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (PubChem CID 163331475) has the molecular formula C20H22BrClN2OS and a molecular weight of 453.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
PubChem CID163331475
Molecular FormulaC20H22BrClN2OS
Molecular Weight453.83 g/mol
Exact Mass452.03
IUPAC Name1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCCc1ccc(C2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)cc1.[Br-]
InChIInChI=1S/C20H22ClN2OS.BrH/c1-2-15-4-6-16(7-5-15)20(24)14-22(18-10-8-17(21)9-11-18)19-23(20)12-3-13-25-19;/h4-11,24H,2-3,12-14H2,1H3;1H/q+1;/p-1
InChIKeyRHTXOFMYXBEHET-UHFFFAOYSA-M
XLogP1.08
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.83
LogP ≤ 51.08
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-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (CID 163331475) is 1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is CCc1ccc(C2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The InChIKey is RHTXOFMYXBEHET-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22ClN2OS.BrH/c1-2-15-4-6-16(7-5-15)20(24)14-22(18-10-8-17(21)9-11-18)19-23(20)12-3-13-25-19;/h4-11,24H,2-3,12-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide has a molecular weight of 453.83 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-ethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is sourced from PubChem (CID 163331475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).