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

C25H20IN3O5S — CID 18893997

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(I)cc4)cc3)C2=O)c1
InChIInChI=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)
InChIKeyCRJVWKDCWPCTLM-UHFFFAOYSA-N
MW601.42 g/mol
LogP4.09
Rot. Bonds7

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 CID18893997
Molecular FormulaC25H20IN3O5S
Molecular Weight601.42 g/mol
Exact Mass601.02
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(I)cc4)cc3)C2=O)c1
InChIInChI=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)
InChIKeyCRJVWKDCWPCTLM-UHFFFAOYSA-N
XLogP4.09
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.42
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).