oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole

C17H18N2O4S — CID 25034502

IUPACoxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole
SMILESO=C(O)C(=O)O.c1ccc(-c2ccsc2)c(CCC2=NCCN2)c1
InChIInChI=1S/C15H16N2S.C2H2O4/c1-2-4-14(13-7-10-18-11-13)12(3-1)5-6-15-16-8-9-17-15;3-1(4)2(5)6/h1-4,7,10-11H,5-6,8-9H2,(H,16,17);(H,3,4)(H,5,6)
InChIKeyUSZRJTQWVKVDHG-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.51
Rot. Bonds4

About oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole

oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole (PubChem CID 25034502) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Nameoxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole
PubChem CID25034502
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Nameoxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole
SMILESO=C(O)C(=O)O.c1ccc(-c2ccsc2)c(CCC2=NCCN2)c1
InChIInChI=1S/C15H16N2S.C2H2O4/c1-2-4-14(13-7-10-18-11-13)12(3-1)5-6-15-16-8-9-17-15;3-1(4)2(5)6/h1-4,7,10-11H,5-6,8-9H2,(H,16,17);(H,3,4)(H,5,6)
InChIKeyUSZRJTQWVKVDHG-UHFFFAOYSA-N
XLogP2.51
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole (CID 25034502) is oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole is O=C(O)C(=O)O.c1ccc(-c2ccsc2)c(CCC2=NCCN2)c1.
What is the InChIKey of oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole?
The InChIKey is USZRJTQWVKVDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S.C2H2O4/c1-2-4-14(13-7-10-18-11-13)12(3-1)5-6-15-16-8-9-17-15;3-1(4)2(5)6/h1-4,7,10-11H,5-6,8-9H2,(H,16,17);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole?
oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole has a molecular weight of 346.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 25034502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).