2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide

C24H20N4O3S — CID 4780048

IUPAC2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C24H20N4O3S/c1-16-9-8-14-19(28(30)31)21(16)25-20(29)15-32-24-26-22(17-10-4-2-5-11-17)23(27-24)18-12-6-3-7-13-18/h2-14H,15H2,1H3,(H,25,29)(H,26,27)
InChIKeyNNEDTSSRPKTHKE-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.69
Rot. Bonds7

About 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide

2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide (PubChem CID 4780048) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
PubChem CID4780048
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C24H20N4O3S/c1-16-9-8-14-19(28(30)31)21(16)25-20(29)15-32-24-26-22(17-10-4-2-5-11-17)23(27-24)18-12-6-3-7-13-18/h2-14H,15H2,1H3,(H,25,29)(H,26,27)
InChIKeyNNEDTSSRPKTHKE-UHFFFAOYSA-N
XLogP5.69
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.69
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide
CID 7756005
N-(2,6-diethylphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 39759791
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 1286376
N-carbamoyl-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2680510
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 39757430
methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 39922393
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
N-(2-methyl-6-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 7474559
N-(3,4-dimethoxyphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2478928
N-(2-methyl-6-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646147
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 30052776
2-(benzhydrylamino)-N-(2-methyl-6-nitrophenyl)acetamide
CID 8545864

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide (CID 4780048) is 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide is Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?
The InChIKey is NNEDTSSRPKTHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-16-9-8-14-19(28(30)31)21(16)25-20(29)15-32-24-26-22(17-10-4-2-5-11-17)23(27-24)18-12-6-3-7-13-18/h2-14H,15H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide has a molecular weight of 444.52 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 4780048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).