5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione

C28H27N3O3S — CID 45354102

About 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione

5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione (PubChem CID 45354102) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione
• PubChem CID: 45354102
• Molecular Formula: C28H27N3O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.18
• IUPAC Name: 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione
• SMILES: CCC1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2c3ccccc3SCC2c2ccccc2)C1=O
• InChI: InChI=1S/C28H27N3O3S/c1-3-28(21-15-13-19(2)14-16-21)26(33)30(27(34)29-28)17-25(32)31-22-11-7-8-12-24(22)35-18-23(31)20-9-5-4-6-10-20/h4-16,23H,3,17-18H2,1-2H3,(H,29,34)
• InChIKey: URMXZDVFTLYMEE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione?

The IUPAC name of 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione (CID 45354102) is 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione is CCC1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2c3ccccc3SCC2c2ccccc2)C1=O.

What is the InChIKey of 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione?

The InChIKey is URMXZDVFTLYMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-3-28(21-15-13-19(2)14-16-21)26(33)30(27(34)29-28)17-25(32)31-22-11-7-8-12-24(22)35-18-23(31)20-9-5-4-6-10-20/h4-16,23H,3,17-18H2,1-2H3,(H,29,34).

What are the key properties of 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione?

5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione has a molecular weight of 485.61 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 45354102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).