4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C26H22ClN3O5S — CID 98053184

About 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 98053184) has the molecular formula C26H22ClN3O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
• PubChem CID: 98053184
• Molecular Formula: C26H22ClN3O5S
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.10
• IUPAC Name: 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
• SMILES: COc1ccc(C/N=C(\Nc2ccc(Cl)cc2)S[C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1
• InChI: InChI=1S/C26H22ClN3O5S/c1-35-21-12-2-16(3-13-21)15-28-26(29-19-8-6-18(27)7-9-19)36-22-14-23(31)30(24(22)32)20-10-4-17(5-11-20)25(33)34/h2-13,22H,14-15H2,1H3,(H,28,29)(H,33,34)/t22-/m0/s1
• InChIKey: QRENDNAVTODBDF-QFIPXVFZSA-N
• XLogP: 5.08
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

The IUPAC name of 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 98053184) is 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

What is the SMILES notation for 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

The canonical SMILES for 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is COc1ccc(C/N=C(\Nc2ccc(Cl)cc2)S[C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1.

What is the InChIKey of 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

The InChIKey is QRENDNAVTODBDF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22ClN3O5S/c1-35-21-12-2-16(3-13-21)15-28-26(29-19-8-6-18(27)7-9-19)36-22-14-23(31)30(24(22)32)20-10-4-17(5-11-20)25(33)34/h2-13,22H,14-15H2,1H3,(H,28,29)(H,33,34)/t22-/m0/s1.

What are the key properties of 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 524.00 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 98053184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).