2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide

C20H17ClN4O4S — CID 162639346

IUPAC2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCC(=O)c1c(C)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-12-19(13(2)26)24(16-7-3-14(21)4-8-16)20(22-12)30-11-18(27)23-15-5-9-17(10-6-15)25(28)29/h3-10H,11H2,1-2H3,(H,23,27)
InChIKeyPQBZCJQAWQAFDB-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.68
Rot. Bonds7

About 2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide

2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 162639346) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is 2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID162639346
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Name2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCC(=O)c1c(C)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-12-19(13(2)26)24(16-7-3-14(21)4-8-16)20(22-12)30-11-18(27)23-15-5-9-17(10-6-15)25(28)29/h3-10H,11H2,1-2H3,(H,23,27)
InChIKeyPQBZCJQAWQAFDB-UHFFFAOYSA-N
XLogP4.68
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.68
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(4-chlorophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4137550
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3140945
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2385692
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3137402
N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022795
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 43996499
N-(4-chlorophenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4656952
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6411180
2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 17301272
N-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4184006
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1316163
2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 5071095

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide (CID 162639346) is 2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide is CC(=O)c1c(C)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is PQBZCJQAWQAFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-12-19(13(2)26)24(16-7-3-14(21)4-8-16)20(22-12)30-11-18(27)23-15-5-9-17(10-6-15)25(28)29/h3-10H,11H2,1-2H3,(H,23,27).
What are the key properties of 2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 444.90 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 162639346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).