2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C19H23N3O8S — CID 40942047

About 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 40942047) has the molecular formula C19H23N3O8S and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
• PubChem CID: 40942047
• Molecular Formula: C19H23N3O8S
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.12
• IUPAC Name: 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
• SMILES: CCOc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1OCC
• InChI: InChI=1S/C19H23N3O8S/c1-3-29-14-6-5-13(9-15(14)30-4-2)22-18(25)17(24)21(19(22)26)10-16(23)20-12-7-8-31(27,28)11-12/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,20,23)/t12-/m0/s1
• InChIKey: YAQCTMHNLHLQMK-LBPRGKRZSA-N
• XLogP: 0.08
• TPSA: 139.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?

The IUPAC name of 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 40942047) is 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

What is the SMILES notation for 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?

The canonical SMILES for 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CCOc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1OCC.

What is the InChIKey of 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?

The InChIKey is YAQCTMHNLHLQMK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23N3O8S/c1-3-29-14-6-5-13(9-15(14)30-4-2)22-18(25)17(24)21(19(22)26)10-16(23)20-12-7-8-31(27,28)11-12/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,20,23)/t12-/m0/s1.

What are the key properties of 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?

2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 453.47 g/mol, XLogP of 0.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-diethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 40942047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).