4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C25H20FN3O4S — CID 3897376

IUPAC4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(S/C(=N/Cc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H20FN3O4S/c26-18-8-10-19(11-9-18)28-25(27-15-16-4-2-1-3-5-16)34-21-14-22(30)29(23(21)31)20-12-6-17(7-13-20)24(32)33/h1-13,21H,14-15H2,(H,27,28)(H,32,33)
InChIKeyBGSCNQAYGUXAAX-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.56
Rot. Bonds6

About 4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 3897376) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID3897376
Molecular FormulaC25H20FN3O4S
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC Name4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(S/C(=N/Cc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H20FN3O4S/c26-18-8-10-19(11-9-18)28-25(27-15-16-4-2-1-3-5-16)34-21-14-22(30)29(23(21)31)20-12-6-17(7-13-20)24(32)33/h1-13,21H,14-15H2,(H,27,28)(H,32,33)
InChIKeyBGSCNQAYGUXAAX-UHFFFAOYSA-N
XLogP4.56
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 3897376) is 4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CC(S/C(=N/Cc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is BGSCNQAYGUXAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c26-18-8-10-19(11-9-18)28-25(27-15-16-4-2-1-3-5-16)34-21-14-22(30)29(23(21)31)20-12-6-17(7-13-20)24(32)33/h1-13,21H,14-15H2,(H,27,28)(H,32,33).
What are the key properties of 4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 477.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[N'-benzyl-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 3897376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).