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

C21H23F2N2O3S+ — CID 3433460

IUPAC3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCCOc1ccc(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C21H23F2N2O3S/c1-2-27-17-10-6-16(7-11-17)24-14-21(26,25-12-3-13-29-20(24)25)15-4-8-18(9-5-15)28-19(22)23/h4-11,19,26H,2-3,12-14H2,1H3/q+1
InChIKeyDJNKCQHILUVDDI-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.86
Rot. Bonds6

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

3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 3433460) has the molecular formula C21H23F2N2O3S+ and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID3433460
Molecular FormulaC21H23F2N2O3S+
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCCOc1ccc(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C21H23F2N2O3S/c1-2-27-17-10-6-16(7-11-17)24-14-21(26,25-12-3-13-29-20(24)25)15-4-8-18(9-5-15)28-19(22)23/h4-11,19,26H,2-3,12-14H2,1H3/q+1
InChIKeyDJNKCQHILUVDDI-UHFFFAOYSA-N
XLogP3.86
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.86
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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Related Compounds

3-[4-(difluoromethoxy)phenyl]-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 16194843
CID 9549117
CID 9549117
1-(4-Ethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-2,3,5,6,7,8-hexahydroimidazo[1,2-a]pyridin-1-ium bromide
CID 16194919
3-(4-(Difluoromethoxy)phenyl)-3-hydroxy-1-phenyl-2,3,5,6,7,8-hexahydroimidazo[1,2-a]pyridin-1-ium bromide
CID 18553164
3-(2-fluoro-4-methoxyphenyl)-3-hydroxy-2-methyl-1-phenyl-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
CID 3547037
3-(2-Fluoro-4-methoxyphenyl)-3-hydroxy-1-phenyl-2,3,5,6,7,8-hexahydroimidazo[1,2-a]pyridin-1-ium
CID 4102845
1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-3-hydroxy-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
CID 4217595
2-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1-methyl-4,5-dihydro-1H-imidazo[1,2-a]quinolin-10-ium-2-ol
CID 4437013
3-(2-fluoro-4-methoxyphenyl)-3-hydroxy-1-(p-tolyl)-3,5,6,7-tetrahydro-2H-imidazo[2,1-b][1,3]thiazin-1-ium bromide
CID 18553056
3-[4-(difluoromethoxy)phenyl]-3-hydroxy-1-(3-methylphenyl)-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
CID 4105987
1-(2,5-dimethylphenyl)-3-(2-fluoro-4-methoxyphenyl)-3-hydroxy-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
CID 5052909
3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-3-hydroxy-3,5,6,7-tetrahydro-2H-imidazo[2,1-b][1,3]thiazin-1-ium bromide
CID 18553082

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 3433460) is 3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is CCOc1ccc(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCCC3)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is DJNKCQHILUVDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N2O3S/c1-2-27-17-10-6-16(7-11-17)24-14-21(26,25-12-3-13-29-20(24)25)15-4-8-18(9-5-15)28-19(22)23/h4-11,19,26H,2-3,12-14H2,1H3/q+1.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 421.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 3433460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).