N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

C17H12F2N4O3S — CID 55363401

IUPACN-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H12F2N4O3S/c1-27-17-20-9-15(22(17)12-5-2-10(18)3-6-12)16(24)21-11-4-7-13(19)14(8-11)23(25)26/h2-9H,1H3,(H,21,24)
InChIKeyVXIJMZOWLQUYJC-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.03
Rot. Bonds5

About N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 55363401) has the molecular formula C17H12F2N4O3S and a molecular weight of 390.37 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
PubChem CID55363401
Molecular FormulaC17H12F2N4O3S
Molecular Weight390.37 g/mol
Exact Mass390.06
IUPAC NameN-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H12F2N4O3S/c1-27-17-20-9-15(22(17)12-5-2-10(18)3-6-12)16(24)21-11-4-7-13(19)14(8-11)23(25)26/h2-9H,1H3,(H,21,24)
InChIKeyVXIJMZOWLQUYJC-UHFFFAOYSA-N
XLogP4.03
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 56500100
N-(5-chloro-2-fluorophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 16548329
5-(2,5-dimethylpyrrol-1-yl)-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-4-carboxamide
CID 60581964
3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 16545585
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 9212200
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 4518950
N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41282069
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55973799

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (CID 55363401) is N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is VXIJMZOWLQUYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O3S/c1-27-17-20-9-15(22(17)12-5-2-10(18)3-6-12)16(24)21-11-4-7-13(19)14(8-11)23(25)26/h2-9H,1H3,(H,21,24).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 390.37 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 55363401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).