1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide

C13H12BrN3O3S — CID 16682047

IUPAC1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide
SMILESCC(=O)N1CC[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc21.[Br-]
InChIInChI=1S/C13H12N3O3S.BrH/c1-9(17)14-6-7-15-12(8-20-13(14)15)10-2-4-11(5-3-10)16(18)19;/h2-5,8H,6-7H2,1H3;1H/q+1;/p-1
InChIKeyMPWCRWMXBMTQCJ-UHFFFAOYSA-M
MW370.23 g/mol
LogP-1.02
Rot. Bonds2

About 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide

1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide (PubChem CID 16682047) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide.

Molecular Properties

Compound Name1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide
PubChem CID16682047
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide
SMILESCC(=O)N1CC[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc21.[Br-]
InChIInChI=1S/C13H12N3O3S.BrH/c1-9(17)14-6-7-15-12(8-20-13(14)15)10-2-4-11(5-3-10)16(18)19;/h2-5,8H,6-7H2,1H3;1H/q+1;/p-1
InChIKeyMPWCRWMXBMTQCJ-UHFFFAOYSA-M
XLogP-1.02
TPSA67.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide
CID 134109287
3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide
CID 44654976
4-(4-nitrophenyl)thiophene-2-carboxylic acid
CID 23063734
4-nitrophenol;propan-2-one
CID 18924338
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone
CID 86680623
[2-(4-nitrophenyl)thiophen-3-yl]methanol
CID 134838391
2-methyl-4-(4-nitrophenyl)thiophene
CID 86273277
(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119579002
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one
CID 58851598
ethane;1-(4-nitrophenyl)ethanone
CID 172597016

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide?
The IUPAC name of 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide (CID 16682047) is 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide.
What is the SMILES notation for 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide?
The canonical SMILES for 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide is CC(=O)N1CC[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc21.[Br-].
What is the InChIKey of 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide?
The InChIKey is MPWCRWMXBMTQCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N3O3S.BrH/c1-9(17)14-6-7-15-12(8-20-13(14)15)10-2-4-11(5-3-10)16(18)19;/h2-5,8H,6-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide?
1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide has a molecular weight of 370.23 g/mol, XLogP of -1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl]ethanone bromide is sourced from PubChem (CID 16682047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).