3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide

C19H15BrF3N3O2S — CID 45145313

IUPAC3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCC1CSc2n(-c3cccc(C(F)(F)F)c3)cc(-c3ccc([N+](=O)[O-])cc3)[n+]21.[Br-]
InChIInChI=1S/C19H15F3N3O2S.BrH/c1-12-11-28-18-23(16-4-2-3-14(9-16)19(20,21)22)10-17(24(12)18)13-5-7-15(8-6-13)25(26)27;/h2-10,12H,11H2,1H3;1H/q+1;/p-1
InChIKeyAZFHMBGHZPCFCD-UHFFFAOYSA-M
MW486.31 g/mol
LogP2.03
Rot. Bonds3

About 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide

3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide (PubChem CID 45145313) has the molecular formula C19H15BrF3N3O2S and a molecular weight of 486.31 g/mol. Its IUPAC name is 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide.

Molecular Properties

Compound Name3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
PubChem CID45145313
Molecular FormulaC19H15BrF3N3O2S
Molecular Weight486.31 g/mol
Exact Mass485.00
IUPAC Name3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCC1CSc2n(-c3cccc(C(F)(F)F)c3)cc(-c3ccc([N+](=O)[O-])cc3)[n+]21.[Br-]
InChIInChI=1S/C19H15F3N3O2S.BrH/c1-12-11-28-18-23(16-4-2-3-14(9-16)19(20,21)22)10-17(24(12)18)13-5-7-15(8-6-13)25(26)27;/h2-10,12H,11H2,1H3;1H/q+1;/p-1
InChIKeyAZFHMBGHZPCFCD-UHFFFAOYSA-M
XLogP2.03
TPSA51.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.31
LogP ≤ 52.03
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

3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium
CID 45145314
3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine
CID 151420436
1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961950
(3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40836305
1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18888004
3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 2743405
2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 16833474
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine
CID 24905598
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 98317819
1-tert-butyl-3-(4-nitrophenyl)benzene
CID 165476956

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The IUPAC name of 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide (CID 45145313) is 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide.
What is the SMILES notation for 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The canonical SMILES for 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide is CC1CSc2n(-c3cccc(C(F)(F)F)c3)cc(-c3ccc([N+](=O)[O-])cc3)[n+]21.[Br-].
What is the InChIKey of 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The InChIKey is AZFHMBGHZPCFCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15F3N3O2S.BrH/c1-12-11-28-18-23(16-4-2-3-14(9-16)19(20,21)22)10-17(24(12)18)13-5-7-15(8-6-13)25(26)27;/h2-10,12H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide has a molecular weight of 486.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide is sourced from PubChem (CID 45145313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).