2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one

C16H13N3O3S — CID 135592274

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one
SMILESO=C1CN=C(SCc2ccc([N+](=O)[O-])cc2)N1c1ccccc1
InChIInChI=1S/C16H13N3O3S/c20-15-10-17-16(18(15)13-4-2-1-3-5-13)23-11-12-6-8-14(9-7-12)19(21)22/h1-9H,10-11H2
InChIKeyLGUHYYUMDJZJEF-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.23
Rot. Bonds4

About 2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one

2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one (PubChem CID 135592274) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one
PubChem CID135592274
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one
SMILESO=C1CN=C(SCc2ccc([N+](=O)[O-])cc2)N1c1ccccc1
InChIInChI=1S/C16H13N3O3S/c20-15-10-17-16(18(15)13-4-2-1-3-5-13)23-11-12-6-8-14(9-7-12)19(21)22/h1-9H,10-11H2
InChIKeyLGUHYYUMDJZJEF-UHFFFAOYSA-N
XLogP3.23
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.23
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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Related Compounds

3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide
CID 21176733
4-[(4-nitrophenyl)methylsulfanyl]-2,5-diphenyl-1H-imidazole
CID 11165115
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1239634
6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4071971
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
2-(4-nitrophenyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7254984
(2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one
CID 7104654
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 1422616

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one (CID 135592274) is 2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one is O=C1CN=C(SCc2ccc([N+](=O)[O-])cc2)N1c1ccccc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one?
The InChIKey is LGUHYYUMDJZJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-15-10-17-16(18(15)13-4-2-1-3-5-13)23-11-12-6-8-14(9-7-12)19(21)22/h1-9H,10-11H2.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one?
2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one has a molecular weight of 327.37 g/mol, XLogP of 3.23, 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]-1-phenyl-4H-imidazol-5-one is sourced from PubChem (CID 135592274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).