2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

C19H19N3O4S — CID 5064378

IUPAC2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O4S/c1-26-17-7-5-14(6-8-17)12-18(23)21-10-9-20-19(21)27-13-15-3-2-4-16(11-15)22(24)25/h2-8,11H,9-10,12-13H2,1H3
InChIKeyPHLOBCWUSNGYBP-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.28
Rot. Bonds6

About 2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 5064378) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID5064378
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O4S/c1-26-17-7-5-14(6-8-17)12-18(23)21-10-9-20-19(21)27-13-15-3-2-4-16(11-15)22(24)25/h2-8,11H,9-10,12-13H2,1H3
InChIKeyPHLOBCWUSNGYBP-UHFFFAOYSA-N
XLogP3.28
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (CID 5064378) is 2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is COc1ccc(CC(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is PHLOBCWUSNGYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-26-17-7-5-14(6-8-17)12-18(23)21-10-9-20-19(21)27-13-15-3-2-4-16(11-15)22(24)25/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone has a molecular weight of 385.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 5064378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).