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

C20H23N2O2S+ — CID 5162044

IUPAC1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(N2CC(O)(c3ccc(C)cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C20H23N2O2S/c1-15-4-6-16(7-5-15)20(23)14-21(19-22(20)12-3-13-25-19)17-8-10-18(24-2)11-9-17/h4-11,23H,3,12-14H2,1-2H3/q+1
InChIKeyHHWOBWYXWVKGTK-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.17
Rot. Bonds3

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

1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 5162044) has the molecular formula C20H23N2O2S+ and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID5162044
Molecular FormulaC20H23N2O2S+
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC Name1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(N2CC(O)(c3ccc(C)cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C20H23N2O2S/c1-15-4-6-16(7-5-15)20(23)14-21(19-22(20)12-3-13-25-19)17-8-10-18(24-2)11-9-17/h4-11,23H,3,12-14H2,1-2H3/q+1
InChIKeyHHWOBWYXWVKGTK-UHFFFAOYSA-N
XLogP3.17
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.17
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-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 5162044) is 1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is COc1ccc(N2CC(O)(c3ccc(C)cc3)[N+]3=C2SCCC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is HHWOBWYXWVKGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O2S/c1-15-4-6-16(7-5-15)20(23)14-21(19-22(20)12-3-13-25-19)17-8-10-18(24-2)11-9-17/h4-11,23H,3,12-14H2,1-2H3/q+1.
What are the key properties of 1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 355.48 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 5162044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).