7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol

C18H18N3O3S+ — CID 5077004

IUPAC7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
SMILESCc1ccccc1N1CC(O)(c2cccc([N+](=O)[O-])c2)[N+]2=C1SCC2
InChIInChI=1S/C18H18N3O3S/c1-13-5-2-3-8-16(13)19-12-18(22,20-9-10-25-17(19)20)14-6-4-7-15(11-14)21(23)24/h2-8,11,22H,9-10,12H2,1H3/q+1
InChIKeyCULNJGCBQBBKBF-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.68
Rot. Bonds3

About 7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol

7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol (PubChem CID 5077004) has the molecular formula C18H18N3O3S+ and a molecular weight of 356.43 g/mol. Its IUPAC name is 7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol.

Molecular Properties

Compound Name7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
PubChem CID5077004
Molecular FormulaC18H18N3O3S+
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
SMILESCc1ccccc1N1CC(O)(c2cccc([N+](=O)[O-])c2)[N+]2=C1SCC2
InChIInChI=1S/C18H18N3O3S/c1-13-5-2-3-8-16(13)19-12-18(22,20-9-10-25-17(19)20)14-6-4-7-15(11-14)21(23)24/h2-8,11,22H,9-10,12H2,1H3/q+1
InChIKeyCULNJGCBQBBKBF-UHFFFAOYSA-N
XLogP2.68
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_imine_ium(2)', 'substructure': 'N/A'}, {'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

5-Hydroxy-7-(o-tolyl)-5-(p-tolyl)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazol-7-ium bromide
CID 12005930
5-Hydroxy-5-phenyl-7-(o-tolyl)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazol-7-ium bromide
CID 12006023
5-(4-methylphenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
CID 12006111
5-(4-Fluorophenyl)-5-hydroxy-7-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazol-7-ium bromide
CID 12006139
5-Hydroxy-5,7-diphenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazol-7-ium bromide
CID 12005932
5-Hydroxy-5-(4-nitrophenyl)-7-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazol-7-ium bromide
CID 16194840
1-(2,5-dimethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-3,5,6,7-tetrahydro-2H-imidazo[2,1-b][1,3]thiazin-1-ium bromide
CID 18553081
1-(4-ethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
CID 4217602
5-Hydroxy-5-(4-nitrophenyl)-7-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium
CID 4218225
5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b]thiazol-4-ium-5-ol
CID 4252615
5-Hydroxy-5-(4-methylphenyl)-7-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium
CID 4256556
5-Hydroxy-7-(2-methylphenyl)-5-(4-methylphenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium
CID 5077002

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
The IUPAC name of 7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol (CID 5077004) is 7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol.
What is the SMILES notation for 7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
The canonical SMILES for 7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol is Cc1ccccc1N1CC(O)(c2cccc([N+](=O)[O-])c2)[N+]2=C1SCC2.
What is the InChIKey of 7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
The InChIKey is CULNJGCBQBBKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3O3S/c1-13-5-2-3-8-16(13)19-12-18(22,20-9-10-25-17(19)20)14-6-4-7-15(11-14)21(23)24/h2-8,11,22H,9-10,12H2,1H3/q+1.
What are the key properties of 7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol has a molecular weight of 356.43 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-5-(3-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol is sourced from PubChem (CID 5077004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).