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

C19H19N3O4S — CID 5101624

IUPAC2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O4S/c1-26-17-8-4-14(5-9-17)12-18(23)21-11-10-20-19(21)27-13-15-2-6-16(7-3-15)22(24)25/h2-9H,10-13H2,1H3
InChIKeyBJVDQXKJMKHPMP-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.28
Rot. Bonds6

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

2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 5101624) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID5101624
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O4S/c1-26-17-8-4-14(5-9-17)12-18(23)21-11-10-20-19(21)27-13-15-2-6-16(7-3-15)22(24)25/h2-9H,10-13H2,1H3
InChIKeyBJVDQXKJMKHPMP-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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Related Compounds

2-(4-Methoxyphenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine
CID 5054737
H-Tyr(Me)-Ala-Gly-Phe(4-NO2)-Met-NH2
CID 44280945
1-[2-(4-Acetylphenyl)imino-1,3-thiazinan-3-yl]-3-(4-methoxyphenyl)propan-1-one
CID 2579888
2-(4-Ethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4143235
2-(4-methoxyphenyl)-1-(2-((3-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)ethanone
CID 5064378
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-nitrobenzyl)thio]acetamide
CID 1337099
(E)-ethyl 5-(4-methoxyphenyl)-7-methyl-2-(4-nitrobenzylidene)-3-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5724400
(4-Ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4114329
[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
CID 4123202
2-(3,4-dimethoxyphenyl)-1-(2-((3-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)ethanone
CID 4275457
[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
CID 4581078
(2-Ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5080576

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (CID 5101624) is 2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is COc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is BJVDQXKJMKHPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-26-17-8-4-14(5-9-17)12-18(23)21-11-10-20-19(21)27-13-15-2-6-16(7-3-15)22(24)25/h2-9H,10-13H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[2-[(4-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-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 5101624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).