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

C19H14BrN3O3S — CID 5345644

IUPAC1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide
SMILESO=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C19H14N3O3S.BrH/c23-18(15-6-8-16(9-7-15)22(24)25)13-21-17(14-4-2-1-3-5-14)12-20-10-11-26-19(20)21;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyOWGBTXVMIRHSHV-UHFFFAOYSA-M
MW444.31 g/mol
LogP0.75
Rot. Bonds5

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

1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide (PubChem CID 5345644) has the molecular formula C19H14BrN3O3S and a molecular weight of 444.31 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide
PubChem CID5345644
Molecular FormulaC19H14BrN3O3S
Molecular Weight444.31 g/mol
Exact Mass442.99
IUPAC Name1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide
SMILESO=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C19H14N3O3S.BrH/c23-18(15-6-8-16(9-7-15)22(24)25)13-21-17(14-4-2-1-3-5-14)12-20-10-11-26-19(20)21;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyOWGBTXVMIRHSHV-UHFFFAOYSA-M
XLogP0.75
TPSA69.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-phenyl-5-imidazo[2,1-b]thiazolyl)benzamide
CID 786409
7-(2-oxo-2-phenylethyl)-6-phenyl-7H-imidazo[2,1-b][1,3]thiazol-4-ium bromide
CID 2879421
4-acetyl-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzenesulfonamide
CID 7151327
Imidazo[2,1-b][1,3]benzothiazol-2-yl(phenyl)methanone
CID 14067627
(6-Ethylimidazo[2,1-b][1,3]benzothiazol-2-yl)-phenylmethanone
CID 14067628
1-(4-Bromophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide
CID 16196193
(E)-1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 137655819
6-(4-Nitrophenyl)imidazo(2,1-b)(1,3)thiazole
CID 314311
N-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide
CID 752434
7-(2-Oxo-2-phenylethyl)-6-phenyl-2H,3H,7H-imidazo[2,1-B][1,3]thiazol-4-ium
CID 2879422
5-((4-Nitrophenyl)thio)-6-phenylimidazo[2,1-b]thiazole
CID 1104849
4-{6-Methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}aniline
CID 3778578

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide?
The IUPAC name of 1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide (CID 5345644) is 1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide?
The canonical SMILES for 1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide is O=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of 1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide?
The InChIKey is OWGBTXVMIRHSHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N3O3S.BrH/c23-18(15-6-8-16(9-7-15)22(24)25)13-21-17(14-4-2-1-3-5-14)12-20-10-11-26-19(20)21;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide?
1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide has a molecular weight of 444.31 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethanone bromide is sourced from PubChem (CID 5345644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).