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

C19H19ClFN2O2S+ — CID 5076999

IUPAC1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C19H19ClFN2O2S/c1-25-15-7-8-16(17(21)11-15)19(24)12-22(14-5-3-13(20)4-6-14)18-23(19)9-2-10-26-18/h3-8,11,24H,2,9-10,12H2,1H3/q+1
InChIKeyKSGUXUSTSJJXOX-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.66
Rot. Bonds3

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

1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 5076999) has the molecular formula C19H19ClFN2O2S+ and a molecular weight of 393.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID5076999
Molecular FormulaC19H19ClFN2O2S+
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C19H19ClFN2O2S/c1-25-15-7-8-16(17(21)11-15)19(24)12-22(14-5-3-13(20)4-6-14)18-23(19)9-2-10-26-18/h3-8,11,24H,2,9-10,12H2,1H3/q+1
InChIKeyKSGUXUSTSJJXOX-UHFFFAOYSA-N
XLogP3.66
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.66
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-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 5076999) is 1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is COc1ccc(C2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)c(F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is KSGUXUSTSJJXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN2O2S/c1-25-15-7-8-16(17(21)11-15)19(24)12-22(14-5-3-13(20)4-6-14)18-23(19)9-2-10-26-18/h3-8,11,24H,2,9-10,12H2,1H3/q+1.
What are the key properties of 1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 393.89 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 5076999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).