ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate

C22H22N4O6S — CID 59303158

IUPACethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2[N+](=O)[O-])nc(SC)n1Cc1ccccc1
InChIInChI=1S/C22H22N4O6S/c1-3-31-21(28)19-20(24-22(33-2)25(19)13-15-9-5-4-6-10-15)23-18(27)14-32-17-12-8-7-11-16(17)26(29)30/h4-12H,3,13-14H2,1-2H3,(H,23,27)
InChIKeyVPKXOJDEYPALJM-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.76
Rot. Bonds10

About ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate

ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate (PubChem CID 59303158) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate
PubChem CID59303158
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Nameethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2[N+](=O)[O-])nc(SC)n1Cc1ccccc1
InChIInChI=1S/C22H22N4O6S/c1-3-31-21(28)19-20(24-22(33-2)25(19)13-15-9-5-4-6-10-15)23-18(27)14-32-17-12-8-7-11-16(17)26(29)30/h4-12H,3,13-14H2,1-2H3,(H,23,27)
InChIKeyVPKXOJDEYPALJM-UHFFFAOYSA-N
XLogP3.76
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate
CID 59303117
ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate
CID 59303132
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate
CID 59303123
ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate
CID 143159300
ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 23969085
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219
N-(5-methyl-2-pyridinyl)-2-(2-nitrophenoxy)acetamide
CID 2319869
ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954546
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 7503789
N-(4-ethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 717206

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate (CID 59303158) is ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccccc2[N+](=O)[O-])nc(SC)n1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate?
The InChIKey is VPKXOJDEYPALJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-3-31-21(28)19-20(24-22(33-2)25(19)13-15-9-5-4-6-10-15)23-18(27)14-32-17-12-8-7-11-16(17)26(29)30/h4-12H,3,13-14H2,1-2H3,(H,23,27).
What are the key properties of ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate?
ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate has a molecular weight of 470.51 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate is sourced from PubChem (CID 59303158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).