N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride

C19H17ClN4O4S — CID 3080501

IUPACN-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride
SMILESCN(C(=O)CSc1ncc[nH]1)c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.Cl
InChIInChI=1S/C19H16N4O4S.ClH/c1-22(17(24)12-28-19-20-9-10-21-19)16-8-7-14(23(26)27)11-15(16)18(25)13-5-3-2-4-6-13;/h2-11H,12H2,1H3,(H,20,21);1H
InChIKeyJIIVJHQDCCTJRB-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.73
Rot. Bonds7

About N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride

N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride (PubChem CID 3080501) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride
PubChem CID3080501
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC NameN-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride
SMILESCN(C(=O)CSc1ncc[nH]1)c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.Cl
InChIInChI=1S/C19H16N4O4S.ClH/c1-22(17(24)12-28-19-20-9-10-21-19)16-8-7-14(23(26)27)11-15(16)18(25)13-5-3-2-4-6-13;/h2-11H,12H2,1H3,(H,20,21);1H
InChIKeyJIIVJHQDCCTJRB-UHFFFAOYSA-N
XLogP3.73
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
The IUPAC name of N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride (CID 3080501) is N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
The canonical SMILES for N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride is CN(C(=O)CSc1ncc[nH]1)c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.Cl.
What is the InChIKey of N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
The InChIKey is JIIVJHQDCCTJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S.ClH/c1-22(17(24)12-28-19-20-9-10-21-19)16-8-7-14(23(26)27)11-15(16)18(25)13-5-3-2-4-6-13;/h2-11H,12H2,1H3,(H,20,21);1H.
What are the key properties of N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride?
N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride has a molecular weight of 432.89 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide;hydrochloride is sourced from PubChem (CID 3080501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).