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

C19H19N3O4S — CID 5080576

IUPAC(2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4S/c1-2-26-17-6-4-3-5-16(17)18(23)21-12-11-20-19(21)27-13-14-7-9-15(10-8-14)22(24)25/h3-10H,2,11-13H2,1H3
InChIKeyJJZCHRRWOQGCHJ-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.74
Rot. Bonds6

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

(2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 5080576) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID5080576
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4S/c1-2-26-17-6-4-3-5-16(17)18(23)21-12-11-20-19(21)27-13-14-7-9-15(10-8-14)22(24)25/h3-10H,2,11-13H2,1H3
InChIKeyJJZCHRRWOQGCHJ-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
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-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 5080576) is (2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is CCOc1ccccc1C(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is JJZCHRRWOQGCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-2-26-17-6-4-3-5-16(17)18(23)21-12-11-20-19(21)27-13-14-7-9-15(10-8-14)22(24)25/h3-10H,2,11-13H2,1H3.
What are the key properties of (2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 385.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 5080576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).