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

C19H18N4O4S — CID 40692341

IUPAC2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1
InChIInChI=1S/C19H18N4O4S/c1-22-17(13-3-9-16(27-2)10-4-13)11-20-19(22)28-12-18(24)21-14-5-7-15(8-6-14)23(25)26/h3-11H,12H2,1-2H3,(H,21,24)
InChIKeyCENFDNCWZJREKL-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.73
Rot. Bonds7

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

2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 40692341) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID40692341
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1
InChIInChI=1S/C19H18N4O4S/c1-22-17(13-3-9-16(27-2)10-4-13)11-20-19(22)28-12-18(24)21-14-5-7-15(8-6-14)23(25)26/h3-11H,12H2,1-2H3,(H,21,24)
InChIKeyCENFDNCWZJREKL-UHFFFAOYSA-N
XLogP3.73
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 18569191
N-(3,5-dimethylphenyl)-2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 18569187
N-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 18569195
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6413593
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 18569144
N-(4-methoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132962
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3138525
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-(4-nitrophenyl)acetamide
CID 49313212
2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3138415
2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 26842760
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 27545708
N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4265926

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide (CID 40692341) is 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide is COc1ccc(-c2cnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is CENFDNCWZJREKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-22-17(13-3-9-16(27-2)10-4-13)11-20-19(22)28-12-18(24)21-14-5-7-15(8-6-14)23(25)26/h3-11H,12H2,1-2H3,(H,21,24).
What are the key properties of 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 398.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 40692341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).