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

C21H23BrF2N2O4S — CID 18553093

IUPAC3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCOc1ccc(OC)c(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCCC3)c1.[Br-]
InChIInChI=1S/C21H23F2N2O4S.BrH/c1-27-16-8-9-18(28-2)17(12-16)24-13-21(26,25-10-3-11-30-20(24)25)14-4-6-15(7-5-14)29-19(22)23;/h4-9,12,19,26H,3,10-11,13H2,1-2H3;1H/q+1;/p-1
InChIKeyLELRABNWYGBPER-UHFFFAOYSA-M
MW517.39 g/mol
LogP0.48
Rot. Bonds6

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

3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (PubChem CID 18553093) has the molecular formula C21H23BrF2N2O4S and a molecular weight of 517.39 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
PubChem CID18553093
Molecular FormulaC21H23BrF2N2O4S
Molecular Weight517.39 g/mol
Exact Mass516.05
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCOc1ccc(OC)c(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCCC3)c1.[Br-]
InChIInChI=1S/C21H23F2N2O4S.BrH/c1-27-16-8-9-18(28-2)17(12-16)24-13-21(26,25-10-3-11-30-20(24)25)14-4-6-15(7-5-14)29-19(22)23;/h4-9,12,19,26H,3,10-11,13H2,1-2H3;1H/q+1;/p-1
InChIKeyLELRABNWYGBPER-UHFFFAOYSA-M
XLogP0.48
TPSA54.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.39
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (CID 18553093) is 3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is COc1ccc(OC)c(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCCC3)c1.[Br-].
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The InChIKey is LELRABNWYGBPER-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23F2N2O4S.BrH/c1-27-16-8-9-18(28-2)17(12-16)24-13-21(26,25-10-3-11-30-20(24)25)14-4-6-15(7-5-14)29-19(22)23;/h4-9,12,19,26H,3,10-11,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide has a molecular weight of 517.39 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is sourced from PubChem (CID 18553093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).