2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide

C21H16N4O3S — CID 5275154

IUPAC2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nccn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O3S/c26-20(23-17-9-3-4-10-19(17)25(27)28)14-29-21-22-12-13-24(21)18-11-5-7-15-6-1-2-8-16(15)18/h1-13H,14H2,(H,23,26)
InChIKeyFCJTVFHWEDYFOL-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.66
Rot. Bonds6

About 2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide

2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 5275154) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID5275154
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nccn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O3S/c26-20(23-17-9-3-4-10-19(17)25(27)28)14-29-21-22-12-13-24(21)18-11-5-7-15-6-1-2-8-16(15)18/h1-13H,14H2,(H,23,26)
InChIKeyFCJTVFHWEDYFOL-UHFFFAOYSA-N
XLogP4.66
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.66
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-naphthalen-1-yl-2-[5-(4-nitrophenyl)imidazol-1-yl]acetamide
CID 1337611
(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine
CID 45483747
2-[(1-methyl-1H-imidazol-2-yl)thio]-N-2-naphthylacetamide
CID 801282
2-(1-methylimidazol-2-ylthio)-N-naphthylbutanamide
CID 3132099
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 4140078
2-((1-(2,3-dimethylphenyl)-1H-imidazol-2-yl)thio)-N-(naphthalen-1-yl)acetamide
CID 4179539
2-{[1-(3-methylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-(naphthalen-1-yl)acetamide
CID 5190525
N-(2-chlorophenyl)-2-[1-(1-naphthyl)imidazol-2-yl]sulfanyl-acetamide
CID 44596229
N-(2-bromophenyl)-2-[1-(1-naphthyl)imidazol-2-yl]sulfanyl-acetamide
CID 45269371
N-(2-bromo-4-methyl-phenyl)-2-[1-(1-naphthyl)imidazol-2-yl]sulfanyl-acetamide
CID 45271901
2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 709682
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 4085691

Frequently Asked Questions

What is the IUPAC name of 2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (CID 5275154) is 2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is O=C(CSc1nccn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is FCJTVFHWEDYFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c26-20(23-17-9-3-4-10-19(17)25(27)28)14-29-21-22-12-13-24(21)18-11-5-7-15-6-1-2-8-16(15)18/h1-13H,14H2,(H,23,26).
What are the key properties of 2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 404.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).