methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C17H19N3O6S — CID 23740522

About methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 23740522) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 23740522
• Molecular Formula: C17H19N3O6S
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.10
• IUPAC Name: methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: COC(=O)CN1C(=S)N(C)C(=O)C1CC(=O)Nc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C17H19N3O6S/c1-19-15(23)12(20(17(19)27)9-14(22)25-2)8-13(21)18-11-6-4-10(5-7-11)16(24)26-3/h4-7,12H,8-9H2,1-3H3,(H,18,21)
• InChIKey: YAHWHLYHEZXODS-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 23740522) is methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)CN1C(=S)N(C)C(=O)C1CC(=O)Nc1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is YAHWHLYHEZXODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-19-15(23)12(20(17(19)27)9-14(22)25-2)8-13(21)18-11-6-4-10(5-7-11)16(24)26-3/h4-7,12H,8-9H2,1-3H3,(H,18,21).

What are the key properties of methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 393.42 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 23740522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).