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

C20H22ClN2O2S+ — CID 3433459

IUPAC3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCCOc1ccc(N2CC(O)(c3ccc(Cl)cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C20H22ClN2O2S/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/q+1
InChIKeyRUMUBFWTEUGKIO-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.91
Rot. Bonds4

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

3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 3433459) has the molecular formula C20H22ClN2O2S+ and a molecular weight of 389.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID3433459
Molecular FormulaC20H22ClN2O2S+
Molecular Weight389.93 g/mol
Exact Mass389.11
IUPAC Name3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCCOc1ccc(N2CC(O)(c3ccc(Cl)cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C20H22ClN2O2S/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/q+1
InChIKeyRUMUBFWTEUGKIO-UHFFFAOYSA-N
XLogP3.91
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.91
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 3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 3433459) is 3-(4-chlorophenyl)-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-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is CCOc1ccc(N2CC(O)(c3ccc(Cl)cc3)[N+]3=C2SCCC3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is RUMUBFWTEUGKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN2O2S/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/q+1.
What are the key properties of 3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 389.93 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 3433459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).