[2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C25H20IN3O5S — CID 18893997

About [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 18893997) has the molecular formula C25H20IN3O5S and a molecular weight of 601.42 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 18893997
• Molecular Formula: C25H20IN3O5S
• Molecular Weight: 601.42 g/mol
• Exact Mass: 601.02
• IUPAC Name: [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Nc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(I)cc4)cc3)C2=O)c1
• InChI: InChI=1S/C25H20IN3O5S/c26-16-6-8-18(9-7-16)28-22(30)14-34-25(33)15-4-10-19(11-5-15)29-23(31)13-21(24(29)32)35-20-3-1-2-17(27)12-20/h1-12,21H,13-14,27H2,(H,28,30)
• InChIKey: CRJVWKDCWPCTLM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.42
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 18893997) is [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is Nc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(I)cc4)cc3)C2=O)c1.

What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is CRJVWKDCWPCTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20IN3O5S/c26-16-6-8-18(9-7-16)28-22(30)14-34-25(33)15-4-10-19(11-5-15)29-23(31)13-21(24(29)32)35-20-3-1-2-17(27)12-20/h1-12,21H,13-14,27H2,(H,28,30).

What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 601.42 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 18893997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).