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

C22H27BrN2O3S — CID 18553082

IUPAC3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCOc1ccc(C2(O)CN(c3cc(C)ccc3C)C3=[N+]2CCCS3)cc1OC.[Br-]
InChIInChI=1S/C22H27N2O3S.BrH/c1-15-6-7-16(2)18(12-15)23-14-22(25,24-10-5-11-28-21(23)24)17-8-9-19(26-3)20(13-17)27-4;/h6-9,12-13,25H,5,10-11,14H2,1-4H3;1H/q+1;/p-1
InChIKeyCBTFUOWLVBPMBJ-UHFFFAOYSA-M
MW479.44 g/mol
LogP0.50
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (PubChem CID 18553082) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
PubChem CID18553082
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCOc1ccc(C2(O)CN(c3cc(C)ccc3C)C3=[N+]2CCCS3)cc1OC.[Br-]
InChIInChI=1S/C22H27N2O3S.BrH/c1-15-6-7-16(2)18(12-15)23-14-22(25,24-10-5-11-28-21(23)24)17-8-9-19(26-3)20(13-17)27-4;/h6-9,12-13,25H,5,10-11,14H2,1-4H3;1H/q+1;/p-1
InChIKeyCBTFUOWLVBPMBJ-UHFFFAOYSA-M
XLogP0.50
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (CID 18553082) is 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is COc1ccc(C2(O)CN(c3cc(C)ccc3C)C3=[N+]2CCCS3)cc1OC.[Br-].
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The InChIKey is CBTFUOWLVBPMBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N2O3S.BrH/c1-15-6-7-16(2)18(12-15)23-14-22(25,24-10-5-11-28-21(23)24)17-8-9-19(26-3)20(13-17)27-4;/h6-9,12-13,25H,5,10-11,14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide has a molecular weight of 479.44 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is sourced from PubChem (CID 18553082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).