1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide

C19H15BrN2OS — CID 2879421

IUPAC1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide
SMILESO=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccccc1.[Br-]
InChIInChI=1S/C19H15N2OS.BrH/c22-18(16-9-5-2-6-10-16)14-21-17(15-7-3-1-4-8-15)13-20-11-12-23-19(20)21;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyKFIYHMZDNHPHQV-UHFFFAOYSA-M
MW399.31 g/mol
LogP0.84
Rot. Bonds4

About 1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide

1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide (PubChem CID 2879421) has the molecular formula C19H15BrN2OS and a molecular weight of 399.31 g/mol. Its IUPAC name is 1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide
PubChem CID2879421
Molecular FormulaC19H15BrN2OS
Molecular Weight399.31 g/mol
Exact Mass398.01
IUPAC Name1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide
SMILESO=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccccc1.[Br-]
InChIInChI=1S/C19H15N2OS.BrH/c22-18(16-9-5-2-6-10-16)14-21-17(15-7-3-1-4-8-15)13-20-11-12-23-19(20)21;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyKFIYHMZDNHPHQV-UHFFFAOYSA-M
XLogP0.84
TPSA26.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 50.84
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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Related Compounds

6-Phenylimidazo(2,1-b)(1,3)thiazole-5-carbaldehyde
CID 329948
6-(4-Fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3]thiazole
CID 19022684
N-(6-phenyl-5-imidazo[2,1-b]thiazolyl)benzamide
CID 786409
7-[2-(4-nitrophenyl)-2-oxoethyl]-6-phenyl-7H-imidazo[2,1-b][1,3]thiazol-4-ium bromide
CID 5345644
N-(3-(5-(2-(phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)benzamide
CID 46886311
6-(4-Fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 2759102
TAT-ENA-80bfd3e5-1
CID 33008158
14-Thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9,12,15-hexaene-3,6-dione
CID 406815
3-(4-Fluorophenyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)quinazolin-4-one
CID 2998084
(2,5-Dimethylphenyl)-(6-methyl-5-imidazo[2,1-b]thiazolyl)methanone
CID 2998377
3-(2-Fluorophenyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)quinazolin-4-one
CID 2998707
2-(Imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 2999809

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide?
The IUPAC name of 1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide (CID 2879421) is 1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide.
What is the SMILES notation for 1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide?
The canonical SMILES for 1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide is O=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide?
The InChIKey is KFIYHMZDNHPHQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N2OS.BrH/c22-18(16-9-5-2-6-10-16)14-21-17(15-7-3-1-4-8-15)13-20-11-12-23-19(20)21;/h1-13H,14H2;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide?
1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide has a molecular weight of 399.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide is sourced from PubChem (CID 2879421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).