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

C20H21N3O4S — CID 4143235

IUPAC2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21N3O4S/c1-2-27-18-9-5-15(6-10-18)13-19(24)22-12-11-21-20(22)28-14-16-3-7-17(8-4-16)23(25)26/h3-10H,2,11-14H2,1H3
InChIKeyPAKIGZJNNCHKSX-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.67
Rot. Bonds7

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

2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 4143235) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID4143235
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21N3O4S/c1-2-27-18-9-5-15(6-10-18)13-19(24)22-12-11-21-20(22)28-14-16-3-7-17(8-4-16)23(25)26/h3-10H,2,11-14H2,1H3
InChIKeyPAKIGZJNNCHKSX-UHFFFAOYSA-N
XLogP3.67
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.67
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-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (CID 4143235) is 2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is CCOc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is PAKIGZJNNCHKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-2-27-18-9-5-15(6-10-18)13-19(24)22-12-11-21-20(22)28-14-16-3-7-17(8-4-16)23(25)26/h3-10H,2,11-14H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone has a molecular weight of 399.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 4143235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).