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

C20H22FN2O3S+ — CID 3325758

IUPAC3-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3ccccc3OC)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C20H22FN2O3S/c1-25-14-8-9-15(16(21)12-14)20(24)13-22(19-23(20)10-5-11-27-19)17-6-3-4-7-18(17)26-2/h3-4,6-9,12,24H,5,10-11,13H2,1-2H3/q+1
InChIKeyIZNCSXPSXNRJHV-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.01
Rot. Bonds4

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

3-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 3325758) has the molecular formula C20H22FN2O3S+ and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID3325758
Molecular FormulaC20H22FN2O3S+
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3ccccc3OC)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C20H22FN2O3S/c1-25-14-8-9-15(16(21)12-14)20(24)13-22(19-23(20)10-5-11-27-19)17-6-3-4-7-18(17)26-2/h3-4,6-9,12,24H,5,10-11,13H2,1-2H3/q+1
InChIKeyIZNCSXPSXNRJHV-UHFFFAOYSA-N
XLogP3.01
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.01
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-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyphenyl)-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-(2-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 3325758) is 3-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is COc1ccc(C2(O)CN(c3ccccc3OC)C3=[N+]2CCCS3)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is IZNCSXPSXNRJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN2O3S/c1-25-14-8-9-15(16(21)12-14)20(24)13-22(19-23(20)10-5-11-27-19)17-6-3-4-7-18(17)26-2/h3-4,6-9,12,24H,5,10-11,13H2,1-2H3/q+1.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 389.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 3325758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).