(4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone

C19H19N3O4S — CID 4114329

IUPAC(4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O4S/c1-2-26-17-8-6-15(7-9-17)18(23)21-11-10-20-19(21)27-13-14-4-3-5-16(12-14)22(24)25/h3-9,12H,2,10-11,13H2,1H3
InChIKeyCUROMNVLHBJAQU-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.74
Rot. Bonds6

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

(4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4114329) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4114329
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O4S/c1-2-26-17-8-6-15(7-9-17)18(23)21-11-10-20-19(21)27-13-14-4-3-5-16(12-14)22(24)25/h3-9,12H,2,10-11,13H2,1H3
InChIKeyCUROMNVLHBJAQU-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 (4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 4114329) is (4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is CCOc1ccc(C(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is CUROMNVLHBJAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-2-26-17-8-6-15(7-9-17)18(23)21-11-10-20-19(21)27-13-14-4-3-5-16(12-14)22(24)25/h3-9,12H,2,10-11,13H2,1H3.
What are the key properties of (4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(4-ethoxyphenyl)-[2-[(3-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 (4-ethoxyphenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4114329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).