1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone

C24H27N2OS+ — CID 2347584

IUPAC1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(-c3ccc(C(C)(C)C)cc3)[n+]3c2SCCC3)cc1
InChIInChI=1S/C24H27N2OS/c1-17(27)18-8-12-21(13-9-18)26-16-22(25-14-5-15-28-23(25)26)19-6-10-20(11-7-19)24(2,3)4/h6-13,16H,5,14-15H2,1-4H3/q+1
InChIKeyFQWULLSLWZVYRV-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.43
Rot. Bonds3

About 1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone

1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone (PubChem CID 2347584) has the molecular formula C24H27N2OS+ and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone
PubChem CID2347584
Molecular FormulaC24H27N2OS+
Molecular Weight391.56 g/mol
Exact Mass391.18
IUPAC Name1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(-c3ccc(C(C)(C)C)cc3)[n+]3c2SCCC3)cc1
InChIInChI=1S/C24H27N2OS/c1-17(27)18-8-12-21(13-9-18)26-16-22(25-14-5-15-28-23(25)26)19-6-10-20(11-7-19)24(2,3)4/h6-13,16H,5,14-15H2,1-4H3/q+1
InChIKeyFQWULLSLWZVYRV-UHFFFAOYSA-N
XLogP5.43
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone (CID 2347584) is 1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2cc(-c3ccc(C(C)(C)C)cc3)[n+]3c2SCCC3)cc1.
What is the InChIKey of 1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone?
The InChIKey is FQWULLSLWZVYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2OS/c1-17(27)18-8-12-21(13-9-18)26-16-22(25-14-5-15-28-23(25)26)19-6-10-20(11-7-19)24(2,3)4/h6-13,16H,5,14-15H2,1-4H3/q+1.
What are the key properties of 1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone?
1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone has a molecular weight of 391.56 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium-1-yl]phenyl]ethanone is sourced from PubChem (CID 2347584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).