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

C21H25N2O2S+ — CID 5054134

IUPAC1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCCOc1ccc(C2(O)C[N+]3=C(SCCC3)N2Cc2ccccc2)cc1
InChIInChI=1S/C21H25N2O2S/c1-2-25-19-11-9-18(10-12-19)21(24)16-22-13-6-14-26-20(22)23(21)15-17-7-4-3-5-8-17/h3-5,7-12,24H,2,6,13-16H2,1H3/q+1
InChIKeyCOUWGFIAMAUTJC-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.25
Rot. Bonds5

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

1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (PubChem CID 5054134) has the molecular formula C21H25N2O2S+ and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.

Molecular Properties

Compound Name1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
PubChem CID5054134
Molecular FormulaC21H25N2O2S+
Molecular Weight369.51 g/mol
Exact Mass369.16
IUPAC Name1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCCOc1ccc(C2(O)C[N+]3=C(SCCC3)N2Cc2ccccc2)cc1
InChIInChI=1S/C21H25N2O2S/c1-2-25-19-11-9-18(10-12-19)21(24)16-22-13-6-14-26-20(22)23(21)15-17-7-4-3-5-8-17/h3-5,7-12,24H,2,6,13-16H2,1H3/q+1
InChIKeyCOUWGFIAMAUTJC-UHFFFAOYSA-N
XLogP3.25
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The IUPAC name of 1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (CID 5054134) is 1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.
What is the SMILES notation for 1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The canonical SMILES for 1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is CCOc1ccc(C2(O)C[N+]3=C(SCCC3)N2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The InChIKey is COUWGFIAMAUTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O2S/c1-2-25-19-11-9-18(10-12-19)21(24)16-22-13-6-14-26-20(22)23(21)15-17-7-4-3-5-8-17/h3-5,7-12,24H,2,6,13-16H2,1H3/q+1.
What are the key properties of 1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol has a molecular weight of 369.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is sourced from PubChem (CID 5054134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).