2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H17IN2O5S — CID 99122418

About 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 99122418) has the molecular formula C24H17IN2O5S and a molecular weight of 572.38 g/mol. Its IUPAC name is 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 99122418
• Molecular Formula: C24H17IN2O5S
• Molecular Weight: 572.38 g/mol
• Exact Mass: 571.99
• IUPAC Name: 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: O=C(O)c1ccccc1C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1
• InChI: InChI=1S/C24H17IN2O5S/c25-14-5-9-16(10-6-14)27-21(28)13-20(23(27)30)33-17-11-7-15(8-12-17)26-22(29)18-3-1-2-4-19(18)24(31)32/h1-12,20H,13H2,(H,26,29)(H,31,32)/t20-/m0/s1
• InChIKey: DGVLKFQGOOFGHS-FQEVSTJZSA-N
• XLogP: 4.67
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.38
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 99122418) is 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1.

What is the InChIKey of 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is DGVLKFQGOOFGHS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H17IN2O5S/c25-14-5-9-16(10-6-14)27-21(28)13-20(23(27)30)33-17-11-7-15(8-12-17)26-22(29)18-3-1-2-4-19(18)24(31)32/h1-12,20H,13H2,(H,26,29)(H,31,32)/t20-/m0/s1.

What are the key properties of 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 572.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 99122418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).