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

C20H22FN2O2S+ — CID 3547037

IUPAC3-(2-fluoro-4-methoxyphenyl)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)C(C)N(c3ccccc3)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C20H22FN2O2S/c1-14-20(24,17-10-9-16(25-2)13-18(17)21)22-11-6-12-26-19(22)23(14)15-7-4-3-5-8-15/h3-5,7-10,13-14,24H,6,11-12H2,1-2H3/q+1
InChIKeyJKEFHHHDDIZNMW-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.39
Rot. Bonds3

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

3-(2-fluoro-4-methoxyphenyl)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 3547037) has the molecular formula C20H22FN2O2S+ and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID3547037
Molecular FormulaC20H22FN2O2S+
Molecular Weight373.47 g/mol
Exact Mass373.14
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)C(C)N(c3ccccc3)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C20H22FN2O2S/c1-14-20(24,17-10-9-16(25-2)13-18(17)21)22-11-6-12-26-19(22)23(14)15-7-4-3-5-8-15/h3-5,7-10,13-14,24H,6,11-12H2,1-2H3/q+1
InChIKeyJKEFHHHDDIZNMW-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 3547037) is 3-(2-fluoro-4-methoxyphenyl)-2-methyl-1-phenyl-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)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is COc1ccc(C2(O)C(C)N(c3ccccc3)C3=[N+]2CCCS3)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is JKEFHHHDDIZNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN2O2S/c1-14-20(24,17-10-9-16(25-2)13-18(17)21)22-11-6-12-26-19(22)23(14)15-7-4-3-5-8-15/h3-5,7-10,13-14,24H,6,11-12H2,1-2H3/q+1.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-(2-fluoro-4-methoxyphenyl)-2-methyl-1-phenyl-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 3.39, 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)-2-methyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 3547037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).