5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione

C18H14N4O5S — CID 78766976

About 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione

5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione (PubChem CID 78766976) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 78766976
• Molecular Formula: C18H14N4O5S
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.07
• IUPAC Name: 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione
• SMILES: CC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2coc(-c3cccs3)n2)C1=O
• InChI: InChI=1S/C18H14N4O5S/c1-18(11-4-6-13(7-5-11)22(25)26)16(23)21(17(24)20-18)9-12-10-27-15(19-12)14-3-2-8-28-14/h2-8,10H,9H2,1H3,(H,20,24)
• InChIKey: JRKAJCLASJTNGR-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 118.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.40
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione (CID 78766976) is 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione is CC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2coc(-c3cccs3)n2)C1=O.

What is the InChIKey of 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is JRKAJCLASJTNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c1-18(11-4-6-13(7-5-11)22(25)26)16(23)21(17(24)20-18)9-12-10-27-15(19-12)14-3-2-8-28-14/h2-8,10H,9H2,1H3,(H,20,24).

What are the key properties of 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione?

5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 398.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 78766976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).