2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide

C25H21FN4O3S — CID 1432612

IUPAC2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H21FN4O3S/c1-17-5-7-18(8-6-17)15-29-23(19-9-11-20(26)12-10-19)14-27-25(29)34-16-24(31)28-21-3-2-4-22(13-21)30(32)33/h2-14H,15-16H2,1H3,(H,28,31)
InChIKeyWZZNLAWTGLNQLY-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.68
Rot. Bonds8

About 2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide

2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 1432612) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
PubChem CID1432612
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H21FN4O3S/c1-17-5-7-18(8-6-17)15-29-23(19-9-11-20(26)12-10-19)14-27-25(29)34-16-24(31)28-21-3-2-4-22(13-21)30(32)33/h2-14H,15-16H2,1H3,(H,28,31)
InChIKeyWZZNLAWTGLNQLY-UHFFFAOYSA-N
XLogP5.68
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide
CID 1166607
N-(4-fluorophenyl)-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576207
2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 41342292
N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 26561688
2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19729231
2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1166621
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 7813612
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 43996498
2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21013151
ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate
CID 3168717
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 26816808

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide (CID 1432612) is 2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide is Cc1ccc(Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The InChIKey is WZZNLAWTGLNQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-17-5-7-18(8-6-17)15-29-23(19-9-11-20(26)12-10-19)14-27-25(29)34-16-24(31)28-21-3-2-4-22(13-21)30(32)33/h2-14H,15-16H2,1H3,(H,28,31).
What are the key properties of 2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 476.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 1432612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).