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

C21H24FN2O3S+ — CID 3435210

IUPAC1-(4-ethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCCOc1ccc(N2CC(O)(c3ccc(OC)cc3F)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C21H24FN2O3S/c1-3-27-16-7-5-15(6-8-16)23-14-21(25,24-11-4-12-28-20(23)24)18-10-9-17(26-2)13-19(18)22/h5-10,13,25H,3-4,11-12,14H2,1-2H3/q+1
InChIKeyYWGBHPUTEGBGFF-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.40
Rot. Bonds5

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

1-(4-ethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 3435210) has the molecular formula C21H24FN2O3S+ and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID3435210
Molecular FormulaC21H24FN2O3S+
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name1-(4-ethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCCOc1ccc(N2CC(O)(c3ccc(OC)cc3F)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C21H24FN2O3S/c1-3-27-16-7-5-15(6-8-16)23-14-21(25,24-11-4-12-28-20(23)24)18-10-9-17(26-2)13-19(18)22/h5-10,13,25H,3-4,11-12,14H2,1-2H3/q+1
InChIKeyYWGBHPUTEGBGFF-UHFFFAOYSA-N
XLogP3.40
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.40
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 1-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 3435210) is 1-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is CCOc1ccc(N2CC(O)(c3ccc(OC)cc3F)[N+]3=C2SCCC3)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is YWGBHPUTEGBGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2O3S/c1-3-27-16-7-5-15(6-8-16)23-14-21(25,24-11-4-12-28-20(23)24)18-10-9-17(26-2)13-19(18)22/h5-10,13,25H,3-4,11-12,14H2,1-2H3/q+1.
What are the key properties of 1-(4-ethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-(4-ethoxyphenyl)-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 403.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-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 3435210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).