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

C20H23N2OS+ — CID 5243162

IUPAC1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCc1ccc(C2(O)C[N+]3=C(SCCC3)N2Cc2ccccc2)cc1
InChIInChI=1S/C20H23N2OS/c1-16-8-10-18(11-9-16)20(23)15-21-12-5-13-24-19(21)22(20)14-17-6-3-2-4-7-17/h2-4,6-11,23H,5,12-15H2,1H3/q+1
InChIKeyYJILHKICIZMOQN-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.16
Rot. Bonds3

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

1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (PubChem CID 5243162) has the molecular formula C20H23N2OS+ and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.

Molecular Properties

Compound Name1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
PubChem CID5243162
Molecular FormulaC20H23N2OS+
Molecular Weight339.48 g/mol
Exact Mass339.15
IUPAC Name1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCc1ccc(C2(O)C[N+]3=C(SCCC3)N2Cc2ccccc2)cc1
InChIInChI=1S/C20H23N2OS/c1-16-8-10-18(11-9-16)20(23)15-21-12-5-13-24-19(21)22(20)14-17-6-3-2-4-7-17/h2-4,6-11,23H,5,12-15H2,1H3/q+1
InChIKeyYJILHKICIZMOQN-UHFFFAOYSA-N
XLogP3.16
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The IUPAC name of 1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (CID 5243162) is 1-benzyl-2-(4-methylphenyl)-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-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The canonical SMILES for 1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is Cc1ccc(C2(O)C[N+]3=C(SCCC3)N2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The InChIKey is YJILHKICIZMOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2OS/c1-16-8-10-18(11-9-16)20(23)15-21-12-5-13-24-19(21)22(20)14-17-6-3-2-4-7-17/h2-4,6-11,23H,5,12-15H2,1H3/q+1.
What are the key properties of 1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol has a molecular weight of 339.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is sourced from PubChem (CID 5243162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).