3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol

C22H25N2O3S+ — CID 5052910

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc(C)c(N2CC(O)(c3ccc4c(c3)OCCO4)[N+]3=C2SCCC3)c1
InChIInChI=1S/C22H25N2O3S/c1-15-4-5-16(2)18(12-15)23-14-22(25,24-8-3-11-28-21(23)24)17-6-7-19-20(13-17)27-10-9-26-19/h4-7,12-13,25H,3,8-11,14H2,1-2H3/q+1
InChIKeyXLLXRHZRFRXBHK-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.25
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 5052910) has the molecular formula C22H25N2O3S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID5052910
Molecular FormulaC22H25N2O3S+
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc(C)c(N2CC(O)(c3ccc4c(c3)OCCO4)[N+]3=C2SCCC3)c1
InChIInChI=1S/C22H25N2O3S/c1-15-4-5-16(2)18(12-15)23-14-22(25,24-8-3-11-28-21(23)24)17-6-7-19-20(13-17)27-10-9-26-19/h4-7,12-13,25H,3,8-11,14H2,1-2H3/q+1
InChIKeyXLLXRHZRFRXBHK-UHFFFAOYSA-N
XLogP3.25
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.25
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 5052910) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is Cc1ccc(C)c(N2CC(O)(c3ccc4c(c3)OCCO4)[N+]3=C2SCCC3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is XLLXRHZRFRXBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O3S/c1-15-4-5-16(2)18(12-15)23-14-22(25,24-8-3-11-28-21(23)24)17-6-7-19-20(13-17)27-10-9-26-19/h4-7,12-13,25H,3,8-11,14H2,1-2H3/q+1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 397.52 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 5052910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).