5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate

C23H18N4O5S — CID 177491964

IUPAC5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate
SMILESCOc1ccc(-c2c([S-])n(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)[n+]2C)cc1
InChIInChI=1S/C23H18N4O5S/c1-24-21(15-5-13-20(32-2)14-6-15)23(33)25(17-9-11-19(12-10-17)27(30)31)22(24)16-3-7-18(8-4-16)26(28)29/h3-14H,1-2H3
InChIKeyBMNXBCSCNQDRAG-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.37
Rot. Bonds6

About 5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate

5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate (PubChem CID 177491964) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate
PubChem CID177491964
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Name5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate
SMILESCOc1ccc(-c2c([S-])n(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)[n+]2C)cc1
InChIInChI=1S/C23H18N4O5S/c1-24-21(15-5-13-20(32-2)14-6-15)23(33)25(17-9-11-19(12-10-17)27(30)31)22(24)16-3-7-18(8-4-16)26(28)29/h3-14H,1-2H3
InChIKeyBMNXBCSCNQDRAG-UHFFFAOYSA-N
XLogP4.37
TPSA104.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate
CID 102338674
1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol
CID 91899191
5-(4-methoxyphenyl)-3,4-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 134940970
5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione
CID 15351216
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
5-methoxy-1-(4-methoxyphenyl)-3-(4-nitrophenyl)-2-[(E)-2-phenylethenyl]indole
CID 176905162
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940
4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 124505699
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate?
The IUPAC name of 5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate (CID 177491964) is 5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate?
The canonical SMILES for 5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate is COc1ccc(-c2c([S-])n(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)[n+]2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate?
The InChIKey is BMNXBCSCNQDRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S/c1-24-21(15-5-13-20(32-2)14-6-15)23(33)25(17-9-11-19(12-10-17)27(30)31)22(24)16-3-7-18(8-4-16)26(28)29/h3-14H,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate?
5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate has a molecular weight of 462.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate is sourced from PubChem (CID 177491964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).