2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate

C23H19N3O3S — CID 102338674

IUPAC2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate
SMILESCOc1ccc(-c2n(-c3ccccc3)c([S-])c(-c3cccc([N+](=O)[O-])c3)[n+]2C)cc1
InChIInChI=1S/C23H19N3O3S/c1-24-21(17-7-6-10-19(15-17)26(27)28)23(30)25(18-8-4-3-5-9-18)22(24)16-11-13-20(29-2)14-12-16/h3-15H,1-2H3
InChIKeyAIGGQULCKCKIDL-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.46
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate

2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate (PubChem CID 102338674) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate
PubChem CID102338674
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate
SMILESCOc1ccc(-c2n(-c3ccccc3)c([S-])c(-c3cccc([N+](=O)[O-])c3)[n+]2C)cc1
InChIInChI=1S/C23H19N3O3S/c1-24-21(17-7-6-10-19(15-17)26(27)28)23(30)25(18-8-4-3-5-9-18)22(24)16-11-13-20(29-2)14-12-16/h3-15H,1-2H3
InChIKeyAIGGQULCKCKIDL-UHFFFAOYSA-N
XLogP4.46
TPSA61.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.46
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate
CID 177491964
1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol
CID 102338683
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium
CID 134912639
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
1-(4-methoxyphenyl)-5-methylpyridin-2-one;5-methyl-1-(4-methylphenyl)pyridin-2-one;5-methyl-1-(3-nitrophenyl)pyridin-2-one;5-methyl-1-phenylpyridin-2-one
CID 158902069
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
N-(2,5-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371271
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
formic acid;1-nitro-3-phenylbenzene
CID 158057338

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate?
The IUPAC name of 2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate (CID 102338674) is 2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate?
The canonical SMILES for 2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate is COc1ccc(-c2n(-c3ccccc3)c([S-])c(-c3cccc([N+](=O)[O-])c3)[n+]2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate?
The InChIKey is AIGGQULCKCKIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-24-21(17-7-6-10-19(15-17)26(27)28)23(30)25(18-8-4-3-5-9-18)22(24)16-11-13-20(29-2)14-12-16/h3-15H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate?
2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate has a molecular weight of 417.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate is sourced from PubChem (CID 102338674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).