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

C20H22FN2O2S+ — CID 4054514

IUPAC3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3cccc(C)c3)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C20H22FN2O2S/c1-14-5-3-6-15(11-14)22-13-20(24,23-9-4-10-26-19(22)23)17-8-7-16(25-2)12-18(17)21/h3,5-8,11-12,24H,4,9-10,13H2,1-2H3/q+1
InChIKeyHKTBELAJXILBPV-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.31
Rot. Bonds3

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

3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 4054514) has the molecular formula C20H22FN2O2S+ and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID4054514
Molecular FormulaC20H22FN2O2S+
Molecular Weight373.47 g/mol
Exact Mass373.14
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3cccc(C)c3)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C20H22FN2O2S/c1-14-5-3-6-15(11-14)22-13-20(24,23-9-4-10-26-19(22)23)17-8-7-16(25-2)12-18(17)21/h3,5-8,11-12,24H,4,9-10,13H2,1-2H3/q+1
InChIKeyHKTBELAJXILBPV-UHFFFAOYSA-N
XLogP3.31
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.31
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 3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 4054514) is 3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is COc1ccc(C2(O)CN(c3cccc(C)c3)C3=[N+]2CCCS3)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is HKTBELAJXILBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN2O2S/c1-14-5-3-6-15(11-14)22-13-20(24,23-9-4-10-26-19(22)23)17-8-7-16(25-2)12-18(17)21/h3,5-8,11-12,24H,4,9-10,13H2,1-2H3/q+1.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 373.47 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 4054514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).