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

C20H22BrFN2O2S — CID 18553114

IUPAC1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCCOc1ccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2SCCC3)cc1.[Br-]
InChIInChI=1S/C20H22FN2O2S.BrH/c1-2-25-18-10-8-17(9-11-18)22-14-20(24,15-4-6-16(21)7-5-15)23-12-3-13-26-19(22)23;/h4-11,24H,2-3,12-14H2,1H3;1H/q+1;/p-1
InChIKeyCZSFLAHFDIXNQD-UHFFFAOYSA-M
MW453.38 g/mol
LogP0.40
Rot. Bonds4

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

1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (PubChem CID 18553114) has the molecular formula C20H22BrFN2O2S and a molecular weight of 453.38 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
PubChem CID18553114
Molecular FormulaC20H22BrFN2O2S
Molecular Weight453.38 g/mol
Exact Mass452.06
IUPAC Name1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCCOc1ccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2SCCC3)cc1.[Br-]
InChIInChI=1S/C20H22FN2O2S.BrH/c1-2-25-18-10-8-17(9-11-18)22-14-20(24,15-4-6-16(21)7-5-15)23-12-3-13-26-19(22)23;/h4-11,24H,2-3,12-14H2,1H3;1H/q+1;/p-1
InChIKeyCZSFLAHFDIXNQD-UHFFFAOYSA-M
XLogP0.40
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 50.40
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-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (CID 18553114) is 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is CCOc1ccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2SCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The InChIKey is CZSFLAHFDIXNQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22FN2O2S.BrH/c1-2-25-18-10-8-17(9-11-18)22-14-20(24,15-4-6-16(21)7-5-15)23-12-3-13-26-19(22)23;/h4-11,24H,2-3,12-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide has a molecular weight of 453.38 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is sourced from PubChem (CID 18553114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).