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

C21H24FN2O2S+ — CID 5052909

IUPAC1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3cc(C)ccc3C)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C21H24FN2O2S/c1-14-5-6-15(2)19(11-14)23-13-21(25,24-9-4-10-27-20(23)24)17-8-7-16(26-3)12-18(17)22/h5-8,11-12,25H,4,9-10,13H2,1-3H3/q+1
InChIKeyNWCJKZDJELDKPF-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.62
Rot. Bonds3

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

1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 5052909) has the molecular formula C21H24FN2O2S+ and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID5052909
Molecular FormulaC21H24FN2O2S+
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3cc(C)ccc3C)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C21H24FN2O2S/c1-14-5-6-15(2)19(11-14)23-13-21(25,24-9-4-10-27-20(23)24)17-8-7-16(26-3)12-18(17)22/h5-8,11-12,25H,4,9-10,13H2,1-3H3/q+1
InChIKeyNWCJKZDJELDKPF-UHFFFAOYSA-N
XLogP3.62
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 5052909) is 1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is COc1ccc(C2(O)CN(c3cc(C)ccc3C)C3=[N+]2CCCS3)c(F)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is NWCJKZDJELDKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2O2S/c1-14-5-6-15(2)19(11-14)23-13-21(25,24-9-4-10-27-20(23)24)17-8-7-16(26-3)12-18(17)22/h5-8,11-12,25H,4,9-10,13H2,1-3H3/q+1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 387.50 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 5052909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).