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

C19H15F3N3O2S+ — CID 45145314

IUPAC3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium
SMILESCC1CSc2n(-c3cccc(C(F)(F)F)c3)cc(-c3ccc([N+](=O)[O-])cc3)[n+]21
InChIInChI=1S/C19H15F3N3O2S/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/q+1
InChIKeyBKGQUJMYYPOBPE-UHFFFAOYSA-N
MW406.41 g/mol
LogP5.03
Rot. Bonds3

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

3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium (PubChem CID 45145314) has the molecular formula C19H15F3N3O2S+ and a molecular weight of 406.41 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.

Molecular Properties

Compound Name3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium
PubChem CID45145314
Molecular FormulaC19H15F3N3O2S+
Molecular Weight406.41 g/mol
Exact Mass406.08
IUPAC Name3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium
SMILESCC1CSc2n(-c3cccc(C(F)(F)F)c3)cc(-c3ccc([N+](=O)[O-])cc3)[n+]21
InChIInChI=1S/C19H15F3N3O2S/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/q+1
InChIKeyBKGQUJMYYPOBPE-UHFFFAOYSA-N
XLogP5.03
TPSA51.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 55.03
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 bromide
CID 45145313
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
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
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

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?
The IUPAC name of 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium (CID 45145314) is 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium.
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?
The canonical SMILES for 3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium is CC1CSc2n(-c3cccc(C(F)(F)F)c3)cc(-c3ccc([N+](=O)[O-])cc3)[n+]21.
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?
The InChIKey is BKGQUJMYYPOBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N3O2S/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/q+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?
3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium has a molecular weight of 406.41 g/mol, XLogP of 5.03, 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 is sourced from PubChem (CID 45145314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).