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

C17H15N3O3S — CID 3633686

IUPAC[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O3S/c21-16(14-4-2-1-3-5-14)19-11-10-18-17(19)24-12-13-6-8-15(9-7-13)20(22)23/h1-9H,10-12H2
InChIKeyZNXLIDSRODTQDZ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.34
Rot. Bonds4

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

[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone (PubChem CID 3633686) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone
PubChem CID3633686
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O3S/c21-16(14-4-2-1-3-5-14)19-11-10-18-17(19)24-12-13-6-8-15(9-7-13)20(22)23/h1-9H,10-12H2
InChIKeyZNXLIDSRODTQDZ-UHFFFAOYSA-N
XLogP3.34
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone?
The IUPAC name of [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone (CID 3633686) is [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone.
What is the SMILES notation for [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone?
The canonical SMILES for [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone?
The InChIKey is ZNXLIDSRODTQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-16(14-4-2-1-3-5-14)19-11-10-18-17(19)24-12-13-6-8-15(9-7-13)20(22)23/h1-9H,10-12H2.
What are the key properties of [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone?
[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone has a molecular weight of 341.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-phenylmethanone is sourced from PubChem (CID 3633686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).