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

C20H21N3O5S — CID 4275457

IUPAC2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H21N3O5S/c1-27-17-7-6-14(11-18(17)28-2)12-19(24)22-9-8-21-20(22)29-13-15-4-3-5-16(10-15)23(25)26/h3-7,10-11H,8-9,12-13H2,1-2H3
InChIKeyLBFYNDYSPWGOEL-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.29
Rot. Bonds7

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

2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 4275457) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID4275457
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H21N3O5S/c1-27-17-7-6-14(11-18(17)28-2)12-19(24)22-9-8-21-20(22)29-13-15-4-3-5-16(10-15)23(25)26/h3-7,10-11H,8-9,12-13H2,1-2H3
InChIKeyLBFYNDYSPWGOEL-UHFFFAOYSA-N
XLogP3.29
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (CID 4275457) is 2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is COc1ccc(CC(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is LBFYNDYSPWGOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-27-17-7-6-14(11-18(17)28-2)12-19(24)22-9-8-21-20(22)29-13-15-4-3-5-16(10-15)23(25)26/h3-7,10-11H,8-9,12-13H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone has a molecular weight of 415.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 4275457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).