1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol

C22H27N2OS+ — CID 5139971

IUPAC1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCC(C)(C)c1ccc(N2C3=[N+](CCCS3)CC2(O)c2ccccc2)cc1
InChIInChI=1S/C22H27N2OS/c1-21(2,3)17-10-12-19(13-11-17)24-20-23(14-7-15-26-20)16-22(24,25)18-8-5-4-6-9-18/h4-6,8-13,25H,7,14-16H2,1-3H3/q+1
InChIKeyZKVZFXKKOZLDTN-UHFFFAOYSA-N
MW367.54 g/mol
LogP4.15
Rot. Bonds2

About 1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol

1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (PubChem CID 5139971) has the molecular formula C22H27N2OS+ and a molecular weight of 367.54 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
PubChem CID5139971
Molecular FormulaC22H27N2OS+
Molecular Weight367.54 g/mol
Exact Mass367.18
IUPAC Name1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCC(C)(C)c1ccc(N2C3=[N+](CCCS3)CC2(O)c2ccccc2)cc1
InChIInChI=1S/C22H27N2OS/c1-21(2,3)17-10-12-19(13-11-17)24-20-23(14-7-15-26-20)16-22(24,25)18-8-5-4-6-9-18/h4-6,8-13,25H,7,14-16H2,1-3H3/q+1
InChIKeyZKVZFXKKOZLDTN-UHFFFAOYSA-N
XLogP4.15
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-2-phenyl-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-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The IUPAC name of 1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (CID 5139971) is 1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is CC(C)(C)c1ccc(N2C3=[N+](CCCS3)CC2(O)c2ccccc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The InChIKey is ZKVZFXKKOZLDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2OS/c1-21(2,3)17-10-12-19(13-11-17)24-20-23(14-7-15-26-20)16-22(24,25)18-8-5-4-6-9-18/h4-6,8-13,25H,7,14-16H2,1-3H3/q+1.
What are the key properties of 1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol has a molecular weight of 367.54 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is sourced from PubChem (CID 5139971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).