2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

C18H15Cl2N3O4S — CID 4181103

IUPAC2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15Cl2N3O4S/c19-13-3-6-16(15(20)9-13)27-10-17(24)22-8-7-21-18(22)28-11-12-1-4-14(5-2-12)23(25)26/h1-6,9H,7-8,10-11H2
InChIKeyIHAXYEYHIAWTKT-UHFFFAOYSA-N
MW440.31 g/mol
LogP4.41
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 4181103) has the molecular formula C18H15Cl2N3O4S and a molecular weight of 440.31 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID4181103
Molecular FormulaC18H15Cl2N3O4S
Molecular Weight440.31 g/mol
Exact Mass439.02
IUPAC Name2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15Cl2N3O4S/c19-13-3-6-16(15(20)9-13)27-10-17(24)22-8-7-21-18(22)28-11-12-1-4-14(5-2-12)23(25)26/h1-6,9H,7-8,10-11H2
InChIKeyIHAXYEYHIAWTKT-UHFFFAOYSA-N
XLogP4.41
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 54.41
H-Bond Donors ≤ 50
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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Related Compounds

2-(2,4-dichlorophenoxy)-1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 3678999
2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4142310
(3,4-diethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4061669
2-(4-chlorophenoxy)-1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 5173585
2-(2,4-dichlorophenoxy)-1-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone
CID 134118294
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
(2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4186222
(4-nitrophenyl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 1310079
2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone
CID 877046
2-chloro-1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4176375
(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4122046
(2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one
CID 7104654

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (CID 4181103) is 2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is O=C(COc1ccc(Cl)cc1Cl)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is IHAXYEYHIAWTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O4S/c19-13-3-6-16(15(20)9-13)27-10-17(24)22-8-7-21-18(22)28-11-12-1-4-14(5-2-12)23(25)26/h1-6,9H,7-8,10-11H2.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone has a molecular weight of 440.31 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 4181103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).